{ "description": "Census of the scattering strength per proton h = S / rho_H (or eta_H / rho_H where eta_H is published) for hydrides with tabulated lambda and omega_2. Built 2026-10-06. See research/gap-h-census.md for the table, statistics, caveats and sources; numerics/h_census.py recomputes every derived field.", "constants": { "e2_eV_A": 14.3996, "two_e2_eV_A": 28.7992, "M_H_omega2_at_1000K_eV_A2": 1.7904, "M_H_u": 1.00784, "K_per_meV": 11.60452, "K_per_cm-1": 1.438777, "A3_per_bohr3": 0.148184711, "light_partner_rule": "any non-hydrogen atom with atomic number below 11 (Li, Be, B, C, N, O, F)", "S_definition": "S = M_H_omega2_at_1000K * lambda * (omega_2_K / 1000)^2, in eV/A^2", "h_definition": "h = eta_H / rho_H where eta_H_eV_A2 is given (megabar rows and digitised rows), otherwise S / rho_H; rho_H = n_H / volume_A3", "atomic_weights_u": { "Ag": 107.868, "Al": 26.982, "Au": 196.967, "Ba": 137.327, "Be": 9.0122, "Ca": 40.078, "Cd": 112.414, "Cs": 132.905, "Cu": 63.546, "Ga": 69.723, "H": 1.008, "Hf": 178.49, "Hg": 200.592, "In": 114.818, "Ir": 192.217, "K": 39.098, "La": 138.905, "Li": 6.94, "Mg": 24.305, "Mn": 54.938, "Na": 22.99, "Ni": 58.693, "Os": 190.23, "Pb": 207.2, "Pd": 106.42, "Pt": 195.084, "Rb": 85.468, "Re": 186.207, "Rh": 102.906, "Ru": 101.07, "S": 32.06, "Si": 28.085, "Sn": 118.71, "Sr": 87.62, "Tc": 97.907, "Ti": 47.867, "Tl": 204.38, "Y": 88.906, "Zn": 65.38, "Zr": 91.224 }, "atomic_weights_status": "MEMORY (standard atomic weights, used only for the mass-fraction column)" }, "status_labels": { "FETCHED": "the source was opened in this session and the value read from it", "SECONDARY": "taken from another source or from an existing note in this repository without re-opening the original", "MEMORY": "recalled, not confirmed", "other labels": "megabar volumes carry the labels of data/hydrogen_density.json (INTERPOLATED, EXTRAPOLATED, DIGITISED, ESTIMATE, NOT FOUND)" }, "structure_match_labels": { "mat_id_printed": "the source prints the Alexandria identifier", "formula_spg": "formula plus the structure or family described in the paper picks one database entry", "formula_spg_lowest": "two entries share formula, space group and cell size; the one nearer the hull is taken", "formula_only": "the paper does not fix the structure; among metallic entries of the formula the one whose API hull distance is nearest the printed value is taken, and the alternatives are in the note", "none": "no matching entry; no volume", "paper": "structure and cell taken from a paper" }, "pbesol_pbe_volume_check": { "note": "Which functional the API cells belong to. The first 1.4 MB of https://alexandria.icams.rub.de/data/pbesol_ph/3d/alexandria_ph_000.json.bz2 (release 2025.08.11) decompress to 254 complete records, all flagged dynamically unstable, each with its PBEsol-relaxed cell. For the first 24 hydride records whose mat_id starts agm00, V_pbesol is the cell volume in that file and V_pbe_api the primitive-cell volume returned by /api/download/.json. Both FETCHED 2026-10-06. Two records (ratios 1.18 and 0.89) lie outside the cluster; these are unstable structures and may have relaxed into a different cell. None of the census compounds is among these records. The workflow driver (github.com/hyllios/utils, autoph/run_ph.py, read 2026-10-06) runs a variable-cell relaxation with PBEsol pseudopotentials before the phonon calculation, so the cells behind lambda and omega_2 are PBEsol cells and the API cells used for rho_H are PBE cells.", "rows": [ { "mat_id": "agm006667633", "formula": "H6HoZn", "nsites": 8, "V_pbesol": 60.91520026903258, "V_pbe_api": 63.64763603486429, "ratio": 0.95706932831983 }, { "mat_id": "agm006500163", "formula": "H8Ag2Ba", "nsites": 11, "V_pbesol": 139.6688150978056, "V_pbe_api": 118.11738396450112, "ratio": 1.182457741696866 }, { "mat_id": "agm007665660", "formula": "H6Cu2HfZr", "nsites": 10, "V_pbesol": 83.3868967925345, "V_pbe_api": 86.18980109972769, "ratio": 0.9674798610574582 }, { "mat_id": "agm007325803", "formula": "H8BaCu2", "nsites": 11, "V_pbesol": 97.34537445623694, "V_pbe_api": 101.31688499214226, "ratio": 0.9608010990841918 }, { "mat_id": "agm006485507", "formula": "H12Ni4Sm", "nsites": 17, "V_pbesol": 137.09992502347146, "V_pbe_api": 143.34430287260813, "ratio": 0.9564379070252542 }, { "mat_id": "agm006561213", "formula": "H12Cu6Hf", "nsites": 19, "V_pbesol": 129.83524643294834, "V_pbe_api": 145.2990008015463, "ratio": 0.893572878799636 }, { "mat_id": "agm006489358", "formula": "H12Cu4Na", "nsites": 17, "V_pbesol": 140.43829835503945, "V_pbe_api": 143.99189652026382, "ratio": 0.9753208461649487 }, { "mat_id": "agm007684775", "formula": "H6Cu2GeNd", "nsites": 10, "V_pbesol": 90.12024118644065, "V_pbe_api": 96.89796686485211, "ratio": 0.9300529629495256 }, { "mat_id": "agm004501083", "formula": "H12HfLi3Sr2", "nsites": 18, "V_pbesol": 169.26705946127413, "V_pbe_api": 172.82574984921428, "ratio": 0.9794087953268248 }, { "mat_id": "agm006599026", "formula": "H5PdTb", "nsites": 7, "V_pbesol": 55.04027737912484, "V_pbe_api": 57.0732465433379, "ratio": 0.9643796474295648 }, { "mat_id": "agm007124566", "formula": "H6GaMgZr", "nsites": 9, "V_pbesol": 76.54907817646924, "V_pbe_api": 78.49557685713887, "ratio": 0.9752024412252904 }, { "mat_id": "agm002340795", "formula": "H8Mg3Nd", "nsites": 12, "V_pbesol": 116.57302366157475, "V_pbe_api": 118.50859439505483, "ratio": 0.9836672543172038 }, { "mat_id": "agm006546029", "formula": "H12MgPd3Sr2", "nsites": 18, "V_pbesol": 179.23192797494238, "V_pbe_api": 184.3575353748817, "ratio": 0.9721974619072843 }, { "mat_id": "agm007113257", "formula": "H6DyInLi", "nsites": 9, "V_pbesol": 80.69358942233612, "V_pbe_api": 83.46431815708858, "ratio": 0.9668034341389136 }, { "mat_id": "agm006668117", "formula": "H6AuY", "nsites": 8, "V_pbesol": 67.6797409143797, "V_pbe_api": 69.72274002691563, "ratio": 0.9706982383115287 }, { "mat_id": "agm006606520", "formula": "H6CuSr", "nsites": 8, "V_pbesol": 76.78574494951619, "V_pbe_api": 80.01137897013815, "ratio": 0.9596853089880398 }, { "mat_id": "agm006611566", "formula": "H8Ca2K", "nsites": 11, "V_pbesol": 128.39995074124585, "V_pbe_api": 130.9475373282111, "ratio": 0.9805449828309493 }, { "mat_id": "agm006610030", "formula": "H8AuIn2", "nsites": 11, "V_pbesol": 134.13601768662147, "V_pbe_api": 137.05811574996062, "ratio": 0.9786798611132957 }, { "mat_id": "agm007439434", "formula": "H6AlDyZn2", "nsites": 10, "V_pbesol": 87.51279780203426, "V_pbe_api": 92.03605307451006, "ratio": 0.9508534414354569 }, { "mat_id": "agm006613837", "formula": "H6SrZn", "nsites": 8, "V_pbesol": 71.01206662294776, "V_pbe_api": 74.11222909472212, "ratio": 0.9581693532950941 }, { "mat_id": "agm006407200", "formula": "H8InY2", "nsites": 11, "V_pbesol": 101.88595428275866, "V_pbe_api": 104.52509906991841, "ratio": 0.9747510903061246 }, { "mat_id": "agm007219424", "formula": "H8BeCaCu2", "nsites": 12, "V_pbesol": 92.55170164331567, "V_pbe_api": 98.37244594713103, "ratio": 0.9408295255061194 }, { "mat_id": "agm006527256", "formula": "H12CdCu3Mg2", "nsites": 18, "V_pbesol": 150.99103208051557, "V_pbe_api": 154.49422689933525, "ratio": 0.9773247525870188 }, { "mat_id": "agm006198323", "formula": "H7CuLi2", "nsites": 10, "V_pbesol": 61.940202106757226, "V_pbe_api": 64.37047300924017, "ratio": 0.9622455640160654 } ] }, "cerqueira_table_III": { "note": "Converged recalculations with ab initio Coulomb interaction (isotropic Eliashberg). No omega_2 is printed, so these rows cannot enter the census. All values FETCHED.", "columns": "lambda, omega_log (K), N_F (per eV per cell), H share of the Fermi-level DOS (%), mu, Tc (K), gap (meV)", "rows": [ { "compound": "Mg2RhH6", "lambda": 1.3, "omega_log_K": 766, "N_F_per_eV_cell": 2.32, "H_share_of_DOS_percent": 18.4, "mu": 0.45, "tc_K": 48.5, "gap_meV": 8.4 }, { "compound": "Mg2PdH6", "lambda": 1.1, "omega_log_K": 754, "N_F_per_eV_cell": 0.8, "H_share_of_DOS_percent": 28.3, "mu": 0.17, "tc_K": 66.5, "gap_meV": 11.2 }, { "compound": "Mg2IrH6", "lambda": 2.13, "omega_log_K": 581, "N_F_per_eV_cell": 2.9, "H_share_of_DOS_percent": 15.2, "mu": 0.58, "tc_K": 77.0, "gap_meV": 16.3 }, { "compound": "Mg2PtH6", "lambda": 1.4, "omega_log_K": 696, "N_F_per_eV_cell": 1.03, "H_share_of_DOS_percent": 22.6, "mu": 0.2, "tc_K": 80.4, "gap_meV": 15.0 }, { "compound": "K2InCuH6", "lambda": 1.14, "omega_log_K": 448, "N_F_per_eV_cell": 1.38, "H_share_of_DOS_percent": 32.2, "mu": 0.26, "tc_K": 41.9, "gap_meV": 7.0 }, { "compound": "K2LiCuH6", "lambda": 1.28, "omega_log_K": 354, "N_F_per_eV_cell": 2.34, "H_share_of_DOS_percent": 49.6, "mu": 0.35, "tc_K": 32.7, "gap_meV": 5.6 }, { "compound": "Mg2SrPdH8", "lambda": 0.84, "omega_log_K": 608, "N_F_per_eV_cell": 1.1, "H_share_of_DOS_percent": 26.3, "mu": 0.19, "tc_K": 31.8, "gap_meV": 5.1 }, { "compound": "Na2AuH4", "lambda": 1.28, "omega_log_K": 391, "N_F_per_eV_cell": 1.09, "H_share_of_DOS_percent": 20.2, "mu": 0.27, "tc_K": 38.0, "gap_meV": 6.6 }, { "compound": "LiPdH2", "lambda": 0.8, "omega_log_K": 454, "N_F_per_eV_cell": 0.53, "H_share_of_DOS_percent": 14.9, "mu": 0.16, "tc_K": 23.7, "gap_meV": 3.8 }, { "compound": "Li4BeH5", "lambda": 0.95, "omega_log_K": 460, "N_F_per_eV_cell": 1.05, "H_share_of_DOS_percent": 30.4, "mu": 0.31, "tc_K": 22.8, "gap_meV": 3.7 } ] }, "reviewer_table": { "source": "reviews/ml-researcher.md, finding 1 (census table), copied 2026-10-06", "status": "FETCHED (repository file)", "rows": [ { "compound": "Mg2RhH6", "S": 2.2, "rho_H": 0.0846, "h": 26.1 }, { "compound": "Mg2IrH6", "S": 2.3, "rho_H": 0.0828, "h": 27.8 }, { "compound": "Mg2PdH6", "S": 1.6, "rho_H": 0.0841, "h": 19.1 }, { "compound": "Mg2PtH6", "S": 1.89, "rho_H": 0.0828, "h": 22.8 }, { "compound": "Li2CuH6", "S": 2.78, "rho_H": 0.0952, "h": 29.2 }, { "compound": "Li2AgH6", "S": 2.91, "rho_H": 0.086, "h": 33.8 }, { "compound": "Na2AuH6", "S": 2.05, "rho_H": 0.0643, "h": 31.9 }, { "compound": "Na2AgH6", "S": 2.01, "rho_H": 0.0648, "h": 30.9 }, { "compound": "KInH3", "S": 1.48, "rho_H": 0.0397, "h": 37.3 }, { "compound": "K2InCuH6", "S": 1.15, "rho_H": 0.0488, "h": 23.5 }, { "compound": "Na2SiPdH6", "S": 1.56, "rho_H": 0.0628, "h": 24.8 }, { "compound": "Al2MnH6", "S": 1.84, "rho_H": 0.1057, "h": 17.4 }, { "compound": "PdH", "S": 0.41, "rho_H": 0.0568, "h": 7.2 } ], "summary": { "n": 12, "geometric_mean": 26.4, "sd_ln_h": 0.228, "min": 17.4, "max": 37.3, "within_30pct_of_2e2": 10, "note": "twelve compounds, PdH left out" }, "megabar": [ { "compound": "LaH10", "pressure_GPa": 250, "eta_H": 8.9, "volume_A3": 29.4, "basis": "interpolated between measured a = 5.09 A at 172 GPa and calculated 4.78 A at 300 GPa" }, { "compound": "CaH6", "pressure_GPa": 150, "eta_H": 6.7, "volume_A3": 19.393, "basis": "a = 3.385 A recalled by the reviewer from Wang et al. 2012, not re-opened" } ] }, "rows": [ { "id": "cerqueira-01", "compound": "Li2CuH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.96, "omega_log_K": 491, "omega_2_K": 890, "tc_K": 86.0, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 171, "mat_id": "agm006188328", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_1731_spg139", "n_atoms": 9, "n_H": 6, "volume_A3": 63.018, "e_hull_meV_alexandria": 203.9, "volume_source": "Alexandria API /api/download/agm006188328.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.7796, "rho_H": 0.09521, "h_basis": "S", "h_eV_A": 29.194, "h_from_S_eV_A": 29.194, "h_over_2e2": 1.0137, "h_mass_fraction": 0.0725, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-02", "compound": "Mg2PtH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.24, "omega_log_K": 770, "omega_2_K": 922, "tc_K": 78.3, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 140, "mat_id": "agm002154264", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 72.421, "e_hull_meV_alexandria": 191.8, "volume_source": "Alexandria API /api/download/agm002154264.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.8873, "rho_H": 0.08285, "h_basis": "S", "h_eV_A": 22.78, "h_from_S_eV_A": 22.78, "h_over_2e2": 0.791, "h_mass_fraction": 0.0242, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: [23]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-03", "compound": "Mg2PdH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.08, "omega_log_K": 760, "omega_2_K": 911, "tc_K": 63.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 120, "mat_id": "agm002153626", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 71.302, "e_hull_meV_alexandria": 195.7, "volume_source": "Alexandria API /api/download/agm002153626.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.6048, "rho_H": 0.08415, "h_basis": "S", "h_eV_A": 19.07, "h_from_S_eV_A": 19.07, "h_over_2e2": 0.6622, "h_mass_fraction": 0.0375, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: [23]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-04", "compound": "Mg2IrH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.16, "omega_log_K": 634, "omega_2_K": 1052, "tc_K": 59.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 61, "mat_id": "agm002153623", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 72.478, "e_hull_meV_alexandria": 85.5, "volume_source": "Alexandria API /api/download/agm002153623.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.2985, "rho_H": 0.08278, "h_basis": "S", "h_eV_A": 27.765, "h_from_S_eV_A": 27.765, "h_over_2e2": 0.9641, "h_mass_fraction": 0.0245, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: [23, 27]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-05", "compound": "Mg2RhH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 0.96, "omega_log_K": 771, "omega_2_K": 1132, "tc_K": 53.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 30, "mat_id": "agm002153628", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 70.96, "e_hull_meV_alexandria": 49.7, "volume_source": "Alexandria API /api/download/agm002153628.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.2025, "rho_H": 0.08455, "h_basis": "S", "h_eV_A": 26.048, "h_from_S_eV_A": 26.048, "h_over_2e2": 0.9045, "h_mass_fraction": 0.0384, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: [23]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-06", "compound": "Na2AgH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.12, "omega_log_K": 511, "omega_2_K": 1000, "tc_K": 46.1, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 204, "mat_id": "agm006188406", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_1731_spg139", "n_atoms": 9, "n_H": 6, "volume_A3": 92.554, "e_hull_meV_alexandria": 264.9, "volume_source": "Alexandria API /api/download/agm006188406.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.0052, "rho_H": 0.06483, "h_basis": "S", "h_eV_A": 30.932, "h_from_S_eV_A": 30.932, "h_over_2e2": 1.0741, "h_mass_fraction": 0.0378, "h_atom_fraction": 0.6667, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-07", "compound": "Al2MnH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.0, "omega_log_K": 587, "omega_2_K": 1014, "tc_K": 43.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 68, "mat_id": "agm002374192", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 56.791, "e_hull_meV_alexandria": 102.0, "volume_source": "Alexandria API /api/download/agm002374192.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.8409, "rho_H": 0.10565, "h_basis": "S", "h_eV_A": 17.424, "h_from_S_eV_A": 17.424, "h_over_2e2": 0.605, "h_mass_fraction": 0.0526, "h_atom_fraction": 0.6667, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "A second Fm-3m entry (agm006477190, 18 sites) has the same volume per H to 0.2%.", "excluded_because": null }, { "id": "cerqueira-08", "compound": "Al2TcH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.11, "omega_log_K": 484, "omega_2_K": 964, "tc_K": 43.1, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 53, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 9, "n_H": 6, "volume_A3": null, "e_hull_meV_alexandria": null, "volume_source": "not found", "functional": "PBEsol (lambda, omega); no cell", "eta_H_eV_A2": null, "S_eV_A2": 1.8468, "rho_H": null, "h_basis": "S", "h_eV_A": null, "h_from_S_eV_A": null, "h_over_2e2": null, "h_mass_fraction": 0.0383, "h_atom_fraction": 0.6667, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "none", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": false, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "NOT FOUND", "n_H": "FETCHED (formula and family)", "mat_id": "NOT FOUND", "space_group": "FETCHED (paper, family)", "atomic_masses": "MEMORY" }, "note": "No Fm-3m entry for this formula in the API (entries: agm006477232, C2/m, 18 sites, 128.158 A^3; agm098188747, P2/m, 9 sites, 67.843 A^3). Volume left empty. The 18-site entry would give 64.08 A^3 per formula unit, rho_H 0.0936 and h 19.7 eV A; not used.", "excluded_because": "no cell volume found" }, { "id": "cerqueira-09", "compound": "Al2ReH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 0.98, "omega_log_K": 505, "omega_2_K": 994, "tc_K": 36.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 55, "mat_id": "agm002374193", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 64.997, "e_hull_meV_alexandria": 90.1, "volume_source": "Alexandria API /api/download/agm002374193.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.7336, "rho_H": 0.09231, "h_basis": "S", "h_eV_A": 18.78, "h_from_S_eV_A": 18.78, "h_over_2e2": 0.6521, "h_mass_fraction": 0.0246, "h_atom_fraction": 0.6667, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-10", "compound": "Ca2AgH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.09, "omega_log_K": 418, "omega_2_K": 740, "tc_K": 35.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 166, "mat_id": "agm005655392", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 94.697, "e_hull_meV_alexandria": 216.6, "volume_source": "Alexandria API /api/download/agm005655392.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.0687, "rho_H": 0.06336, "h_basis": "S", "h_eV_A": 16.867, "h_from_S_eV_A": 16.867, "h_over_2e2": 0.5857, "h_mass_fraction": 0.0312, "h_atom_fraction": 0.6667, "lightest_non_H": "Ca", "lightest_non_H_mass_u": 40.078, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-11", "compound": "Ca2LiH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.01, "omega_log_K": 433, "omega_2_K": 706, "tc_K": 33.0, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 226, "mat_id": "agm005655157", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 85.579, "e_hull_meV_alexandria": 248.9, "volume_source": "Alexandria API /api/download/agm005655157.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9013, "rho_H": 0.07011, "h_basis": "S", "h_eV_A": 12.856, "h_from_S_eV_A": 12.856, "h_over_2e2": 0.4464, "h_mass_fraction": 0.0649, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-12", "compound": "Na2AuH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 0.8, "omega_log_K": 632, "omega_2_K": 1196, "tc_K": 31.6, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 73, "mat_id": "agm002153637", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 93.311, "e_hull_meV_alexandria": 128.5, "volume_source": "Alexandria API /api/download/agm002153637.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.0488, "rho_H": 0.0643, "h_basis": "S", "h_eV_A": 31.863, "h_from_S_eV_A": 31.863, "h_over_2e2": 1.1064, "h_mass_fraction": 0.0243, "h_atom_fraction": 0.6667, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-13", "compound": "Na2CuH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 0.81, "omega_log_K": 580, "omega_2_K": 1122, "tc_K": 29.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 135, "mat_id": "agm002153639", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 87.009, "e_hull_meV_alexandria": 183.0, "volume_source": "Alexandria API /api/download/agm002153639.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.8257, "rho_H": 0.06896, "h_basis": "S", "h_eV_A": 26.475, "h_from_S_eV_A": 26.475, "h_over_2e2": 0.9193, "h_mass_fraction": 0.0523, "h_atom_fraction": 0.6667, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-14", "compound": "Ga2RuH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.14, "omega_log_K": 292, "omega_2_K": 822, "tc_K": 26.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 230, "mat_id": "agm005683457", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_545_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 71.243, "e_hull_meV_alexandria": 237.0, "volume_source": "Alexandria API /api/download/agm005683457.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.3791, "rho_H": 0.08422, "h_basis": "S", "h_eV_A": 16.375, "h_from_S_eV_A": 16.375, "h_over_2e2": 0.5686, "h_mass_fraction": 0.0245, "h_atom_fraction": 0.6667, "lightest_non_H": "Ga", "lightest_non_H_mass_u": 69.723, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-15", "compound": "Mg2NiH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 0.61, "omega_log_K": 921, "omega_2_K": 1120, "tc_K": 22.7, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 63, "mat_id": "agm002153625", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 64.799, "e_hull_meV_alexandria": 93.1, "volume_source": "Alexandria API /api/download/agm002153625.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.37, "rho_H": 0.09259, "h_basis": "S", "h_eV_A": 14.796, "h_from_S_eV_A": 14.796, "h_over_2e2": 0.5138, "h_mass_fraction": 0.0534, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-16", "compound": "Ga2OsH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.04, "omega_log_K": 262, "omega_2_K": 841, "tc_K": 20.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 179, "mat_id": "agm005683659", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 72.201, "e_hull_meV_alexandria": 189.7, "volume_source": "Alexandria API /api/download/agm005683659.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.317, "rho_H": 0.0831, "h_basis": "S", "h_eV_A": 15.848, "h_from_S_eV_A": 15.848, "h_over_2e2": 0.5503, "h_mass_fraction": 0.018, "h_atom_fraction": 0.6667, "lightest_non_H": "Ga", "lightest_non_H_mass_u": 69.723, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-17", "compound": "KInH3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 1.7, "omega_log_K": 487, "omega_2_K": 698, "tc_K": 72.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 77, "mat_id": "agm002490653", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 3, "volume_A3": 75.49, "e_hull_meV_alexandria": 114.6, "volume_source": "Alexandria API /api/download/agm002490653.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.4829, "rho_H": 0.03974, "h_basis": "S", "h_eV_A": 37.315, "h_from_S_eV_A": 37.315, "h_over_2e2": 1.2957, "h_mass_fraction": 0.0193, "h_atom_fraction": 0.6, "lightest_non_H": "K", "lightest_non_H_mass_u": 39.098, "light_partner": false, "structure_match": "formula_spg_lowest", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Second Pm-3m entry (sites exchanged) lies 757 meV/atom higher.", "excluded_because": null }, { "id": "cerqueira-18", "compound": "Al4H", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 0.97, "omega_log_K": 430, "omega_2_K": 546, "tc_K": 30.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 136, "mat_id": "agm006176992", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "AB4_91_spg221", "n_atoms": 5, "n_H": 1, "volume_A3": 68.827, "e_hull_meV_alexandria": 153.1, "volume_source": "Alexandria API /api/download/agm006176992.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.5177, "rho_H": 0.01453, "h_basis": "S", "h_eV_A": 35.634, "h_from_S_eV_A": 35.634, "h_over_2e2": 1.2373, "h_mass_fraction": 0.0093, "h_atom_fraction": 0.2, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: [29]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "One H in five atoms: S is mostly aluminium coupling, so h here is a loose upper bound.", "excluded_because": null }, { "id": "cerqueira-19", "compound": "AlHgH3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 0.96, "omega_log_K": 403, "omega_2_K": 854, "tc_K": 28.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 278, "mat_id": "agm002493244", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 3, "volume_A3": 54.708, "e_hull_meV_alexandria": 340.9, "volume_source": "Alexandria API /api/download/agm002493244.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.2535, "rho_H": 0.05484, "h_basis": "S", "h_eV_A": 22.859, "h_from_S_eV_A": 22.859, "h_over_2e2": 0.7937, "h_mass_fraction": 0.0131, "h_atom_fraction": 0.6, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "formula_spg_lowest", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Two Pm-3m entries (A and B sites exchanged): 54.708 A^3 at 341 meV/atom (used) and 63.450 A^3 at 713 meV/atom.", "excluded_because": null }, { "id": "cerqueira-20", "compound": "PbHgH3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 0.85, "omega_log_K": 462, "omega_2_K": 808, "tc_K": 25.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 420, "mat_id": "agm002496201", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 3, "volume_A3": 76.601, "e_hull_meV_alexandria": 445.0, "volume_source": "Alexandria API /api/download/agm002496201.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9936, "rho_H": 0.03916, "h_basis": "S", "h_eV_A": 25.369, "h_from_S_eV_A": 25.369, "h_over_2e2": 0.8809, "h_mass_fraction": 0.0074, "h_atom_fraction": 0.6, "lightest_non_H": "Hg", "lightest_non_H_mass_u": 200.592, "light_partner": false, "structure_match": "formula_spg_lowest", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Two Pm-3m entries: 76.601 A^3 at 445 meV/atom (used) and 68.747 A^3 at 581 meV/atom.", "excluded_because": null }, { "id": "cerqueira-21", "compound": "PbOsH3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 1.03, "omega_log_K": 292, "omega_2_K": 722, "tc_K": 23.2, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 369, "mat_id": "agm002493550", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 3, "volume_A3": 52.49, "e_hull_meV_alexandria": 393.6, "volume_source": "Alexandria API /api/download/agm002493550.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9613, "rho_H": 0.05715, "h_basis": "S", "h_eV_A": 16.82, "h_from_S_eV_A": 16.82, "h_over_2e2": 0.584, "h_mass_fraction": 0.0076, "h_atom_fraction": 0.6, "lightest_non_H": "Os", "lightest_non_H_mass_u": 190.23, "light_partner": false, "structure_match": "formula_spg_lowest", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Second Pm-3m entry lies at 1724 meV/atom.", "excluded_because": null }, { "id": "cerqueira-22", "compound": "TiHMg3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 1.31, "omega_log_K": 196, "omega_2_K": 362, "tc_K": 21.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 370, "mat_id": "agm002495459", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 1, "volume_A3": 83.467, "e_hull_meV_alexandria": 372.4, "volume_source": "Alexandria API /api/download/agm002495459.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.3074, "rho_H": 0.01198, "h_basis": "S", "h_eV_A": 25.654, "h_from_S_eV_A": 25.654, "h_over_2e2": 0.8908, "h_mass_fraction": 0.0083, "h_atom_fraction": 0.2, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg_lowest", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06); table comment column: inverted", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Inverted perovskite, one H in five atoms: S is mostly Mg and Ti coupling, so h is a loose upper bound. Second Pm-3m entry lies at 1554 meV/atom.", "excluded_because": null }, { "id": "cerqueira-23", "compound": "K2InCuH6", "group": "ambient", "family": "double perovskite", "pressure_GPa": 0, "lambda": 1.25, "omega_log_K": 510, "omega_2_K": 716, "tc_K": 53.0, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 47, "mat_id": "agm004929677", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "ABC2D6_1_spg225", "n_atoms": 10, "n_H": 6, "volume_A3": 123.025, "e_hull_meV_alexandria": 90.2, "volume_source": "Alexandria API /api/download/agm004929677.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.1473, "rho_H": 0.04877, "h_basis": "S", "h_eV_A": 23.525, "h_from_S_eV_A": 23.525, "h_over_2e2": 0.8169, "h_mass_fraction": 0.023, "h_atom_fraction": 0.6, "lightest_non_H": "K", "lightest_non_H_mass_u": 39.098, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-24", "compound": "K2LiCuH6", "group": "ambient", "family": "double perovskite", "pressure_GPa": 0, "lambda": 1.21, "omega_log_K": 470, "omega_2_K": 719, "tc_K": 47.1, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 116, "mat_id": "agm002340583", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "ABC2D6_1_spg225", "n_atoms": 10, "n_H": 6, "volume_A3": 117.06, "e_hull_meV_alexandria": 152.3, "volume_source": "Alexandria API /api/download/agm002340583.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.1199, "rho_H": 0.05126, "h_basis": "S", "h_eV_A": 21.85, "h_from_S_eV_A": 21.85, "h_over_2e2": 0.7587, "h_mass_fraction": 0.0391, "h_atom_fraction": 0.6, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-25", "compound": "Na2LiCuH6", "group": "ambient", "family": "double perovskite", "pressure_GPa": 0, "lambda": 0.95, "omega_log_K": 666, "omega_2_K": 950, "tc_K": 45.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 102, "mat_id": "agm002280446", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "ABC2D6_1_spg225", "n_atoms": 10, "n_H": 6, "volume_A3": 91.853, "e_hull_meV_alexandria": 135.1, "volume_source": "Alexandria API /api/download/agm002280446.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.535, "rho_H": 0.06532, "h_basis": "S", "h_eV_A": 23.5, "h_from_S_eV_A": 23.5, "h_over_2e2": 0.816, "h_mass_fraction": 0.0494, "h_atom_fraction": 0.6, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. 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Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-36", "compound": "Pb2CuRuH6", "group": "ambient", "family": "double perovskite", "pressure_GPa": 0, "lambda": 1.19, "omega_log_K": 243, "omega_2_K": 712, "tc_K": 23.7, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 149, "mat_id": "agm004927040", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "ABC2D6_1_spg225", "n_atoms": 10, "n_H": 6, "volume_A3": 107.431, "e_hull_meV_alexandria": 177.7, "volume_source": "Alexandria API /api/download/agm004927040.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.0801, "rho_H": 0.05585, "h_basis": "S", "h_eV_A": 19.339, "h_from_S_eV_A": 19.339, "h_over_2e2": 0.6715, "h_mass_fraction": 0.0103, "h_atom_fraction": 0.6, "lightest_non_H": "Cu", "lightest_non_H_mass_u": 63.546, "light_partner": false, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "The only API entry for this formula is I4/mmm (space group 139) with the Fm-3m double-perovskite prototype label; the paper lists the compound as an undistorted double perovskite.", "excluded_because": null }, { "id": "cerqueira-37", "compound": "K2AlCdH6", "group": "ambient", "family": "double perovskite", "pressure_GPa": 0, "lambda": 0.74, "omega_log_K": 507, "omega_2_K": 834, "tc_K": 21.0, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 74, "mat_id": "agm004984504", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "ABC2D6_1_spg225", "n_atoms": 10, "n_H": 6, "volume_A3": 133.605, "e_hull_meV_alexandria": 84.6, "volume_source": "Alexandria API /api/download/agm004984504.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9215, "rho_H": 0.04491, "h_basis": "S", "h_eV_A": 20.52, "h_from_S_eV_A": 20.52, "h_over_2e2": 0.7125, "h_mass_fraction": 0.027, "h_atom_fraction": 0.6, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table I (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "", "excluded_because": null }, { "id": "cerqueira-38", "compound": "Be8H", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.34, "omega_log_K": 588, "omega_2_K": 718, "tc_K": 65.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 202, "mat_id": "agm006190471", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "AB8_105_spg164", "n_atoms": 9, "n_H": 1, "volume_A3": 67.23, "e_hull_meV_alexandria": 202.6, "volume_source": "Alexandria API /api/download/agm006190471.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.2368, "rho_H": 0.01487, "h_basis": "S", "h_eV_A": 83.151, "h_from_S_eV_A": 83.151, "h_over_2e2": 2.8873, "h_mass_fraction": 0.0138, "h_atom_fraction": 0.1111, "lightest_non_H": "Be", "lightest_non_H_mass_u": 9.0122, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06); table comment column: [43]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P-3m1 entry (the paper describes Be double layers with H layers; the API hull distance, 202.6 meV/atom, equals the printed 202). One H in nine atoms and Be is light: the paper says lambda is mainly from Be modes, so S is not eta_H and h is not meaningful as a per-proton strength.", "excluded_because": null }, { "id": "cerqueira-39", "compound": "Mg2SrPtH8", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.1, "omega_log_K": 568, "omega_2_K": 925, "tc_K": 49.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 117, "mat_id": "agm002280639", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "ABC2D8_24_spg164", "n_atoms": 12, "n_H": 8, "volume_A3": 123.434, "e_hull_meV_alexandria": 146.8, "volume_source": "Alexandria API /api/download/agm002280639.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.6851, "rho_H": 0.06481, "h_basis": "S", "h_eV_A": 26.0, "h_from_S_eV_A": 26.0, "h_over_2e2": 0.9028, "h_mass_fraction": 0.0238, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Trigonal entry (P-3m1), as described in the paper.", "excluded_because": null }, { "id": "cerqueira-40", "compound": "Mg2SrPdH8", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.0, "omega_log_K": 652, "omega_2_K": 925, "tc_K": 49.1, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 93, "mat_id": "agm002280638", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "ABC2D8_24_spg164", "n_atoms": 12, "n_H": 8, "volume_A3": 121.406, "e_hull_meV_alexandria": 127.5, "volume_source": "Alexandria API /api/download/agm002280638.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.5319, "rho_H": 0.06589, "h_basis": "S", "h_eV_A": 23.248, "h_from_S_eV_A": 23.248, "h_over_2e2": 0.8072, "h_mass_fraction": 0.0322, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Trigonal entry (P-3m1).", "excluded_because": null }, { "id": "cerqueira-41", "compound": "Mg2BaPdH8", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.92, "omega_log_K": 646, "omega_2_K": 939, "tc_K": 41.6, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 63, "mat_id": "agm002280631", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "ABC2D8_24_spg164", "n_atoms": 12, "n_H": 8, "volume_A3": 131.474, "e_hull_meV_alexandria": 102.4, "volume_source": "Alexandria API /api/download/agm002280631.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.4523, "rho_H": 0.06085, "h_basis": "S", "h_eV_A": 23.868, "h_from_S_eV_A": 23.868, "h_over_2e2": 0.8288, "h_mass_fraction": 0.0268, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Trigonal entry (P-3m1).", "excluded_because": null }, { "id": "cerqueira-42", "compound": "Mg2BaPtH8", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.92, "omega_log_K": 590, "omega_2_K": 961, "tc_K": 38.4, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 102, "mat_id": "agm002280563", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "ABC2D8_358_spg164", "n_atoms": 12, "n_H": 8, "volume_A3": 132.96, "e_hull_meV_alexandria": 135.4, "volume_source": "Alexandria API /api/download/agm002280563.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.5212, "rho_H": 0.06017, "h_basis": "S", "h_eV_A": 25.282, "h_from_S_eV_A": 25.282, "h_over_2e2": 0.8779, "h_mass_fraction": 0.0207, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Trigonal entry (P-3m1).", "excluded_because": null }, { "id": "cerqueira-43", "compound": "Na2AuH4", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.31, "omega_log_K": 394, "omega_2_K": 598, "tc_K": 43.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 35, "mat_id": "agm002153449", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "AB2C4_121_spg42", "n_atoms": 7, "n_H": 4, "volume_A3": 94.375, "e_hull_meV_alexandria": 62.2, "volume_source": "Alexandria API /api/download/agm002153449.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.8387, "rho_H": 0.04238, "h_basis": "S", "h_eV_A": 19.789, "h_from_S_eV_A": 19.789, "h_over_2e2": 0.6871, "h_mass_fraction": 0.0163, "h_atom_fraction": 0.5714, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "I4/mmm entry with isolated square-planar AuH4 (four Au-H of 1.684 A, checked from the coordinates); the other I4/mmm entry (agm001084699, 84.543 A^3) has AuH6 octahedra.", "excluded_because": null }, { "id": "cerqueira-44", "compound": "LiPdH2", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.98, "omega_log_K": 532, "omega_2_K": 849, "tc_K": 38.6, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 108, "mat_id": "agm001945535", "space_group": 166, "space_group_symbol": "R-3m", "prototype": "ABC2_5_spg166", "n_atoms": 4, "n_H": 2, "volume_A3": 33.876, "e_hull_meV_alexandria": 100.9, "volume_source": "Alexandria API /api/download/agm001945535.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.2647, "rho_H": 0.05904, "h_basis": "S", "h_eV_A": 21.422, "h_from_S_eV_A": 21.422, "h_over_2e2": 0.7438, "h_mass_fraction": 0.0175, "h_atom_fraction": 0.5, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06); table comment column: [44]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "R-3m delafossite entry, the structure named in the paper.", "excluded_because": null }, { "id": "cerqueira-45", "compound": "NaPdH3", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.56, "omega_log_K": 215, "omega_2_K": 722, "tc_K": 29.3, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 193, "mat_id": "agm003068400", "space_group": 227, "space_group_symbol": "Fd-3m", "prototype": "ABC3_47_spg227", "n_atoms": 20, "n_H": 12, "volume_A3": 208.807, "e_hull_meV_alexandria": 187.5, "volume_source": "Alexandria API /api/download/agm003068400.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.456, "rho_H": 0.05747, "h_basis": "S", "h_eV_A": 25.335, "h_from_S_eV_A": 25.335, "h_over_2e2": 0.8797, "h_mass_fraction": 0.0228, "h_atom_fraction": 0.6, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Fd-3m entry, 20 sites: the only cubic entry with tilted corner-sharing PdH6 octahedra and every H shared by two Pd (checked from the coordinates).", "excluded_because": null }, { "id": "cerqueira-46", "compound": "Na3Pd2H9", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.8, "omega_log_K": 516, "omega_2_K": 1031, "tc_K": 25.3, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 86, "mat_id": "agm005611460", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "A2B3C9_5_spg164", "n_atoms": 14, "n_H": 9, "volume_A3": 138.644, "e_hull_meV_alexandria": 87.1, "volume_source": "Alexandria API /api/download/agm005611460.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.5225, "rho_H": 0.06491, "h_basis": "S", "h_eV_A": 23.454, "h_from_S_eV_A": 23.454, "h_over_2e2": 0.8144, "h_mass_fraction": 0.0312, "h_atom_fraction": 0.6429, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P-3m1 entry, 14 sites (two PdH6 octahedra per cell, as drawn in Fig. 1e). A P6_3/mmc entry (agm006363748) has 6% more volume per H.", "excluded_because": null }, { "id": "cerqueira-47", "compound": "Li2AuH2", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.86, "omega_log_K": 368, "omega_2_K": 762, "tc_K": 20.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 59, "mat_id": "agm002153052", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "AB2C2_27_spg139", "n_atoms": 5, "n_H": 2, "volume_A3": 52.027, "e_hull_meV_alexandria": 72.6, "volume_source": "Alexandria API /api/download/agm002153052.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.894, "rho_H": 0.03844, "h_basis": "S", "h_eV_A": 23.257, "h_from_S_eV_A": 23.257, "h_over_2e2": 0.8076, "h_mass_fraction": 0.0095, "h_atom_fraction": 0.4, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "I4/mmm entry with linear H-Au-H units (Au-H 1.816 A, checked from the coordinates).", "excluded_because": null }, { "id": "cerqueira-48", "compound": "Li4BeH5", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.04, "omega_log_K": 465, "omega_2_K": 716, "tc_K": 37.2, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 154, "mat_id": "agm003659872", "space_group": 79, "space_group_symbol": "I4", "prototype": "AB4C5_219_spg79", "n_atoms": 10, "n_H": 5, "volume_A3": 82.238, "e_hull_meV_alexandria": 173.9, "volume_source": "Alexandria API /api/download/agm003659872.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9546, "rho_H": 0.0608, "h_basis": "S", "h_eV_A": 15.7, "h_from_S_eV_A": 15.7, "h_over_2e2": 0.5452, "h_mass_fraction": 0.1205, "h_atom_fraction": 0.5, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "I4 entry (space group 79, 174 meV/atom); a later I4/mmm entry (agm091031543, 199 meV/atom) has 12% more volume. The paper says the modes that dominate lambda mix Li, Be and H.", "excluded_because": null }, { "id": "cerqueira-49", "compound": "PdH", "group": "ambient-existing", "family": "other", "pressure_GPa": 0, "lambda": 1.24, "omega_log_K": 343, "omega_2_K": 429, "tc_K": 34.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 8, "mat_id": "agm006250728", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB_1108_spg1", "n_atoms": 2, "n_H": 1, "volume_A3": 17.606, "e_hull_meV_alexandria": 34.9, "volume_source": "Alexandria API /api/download/agm006250728.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.4086, "rho_H": 0.0568, "h_basis": "S", "h_eV_A": 7.194, "h_from_S_eV_A": 7.194, "h_over_2e2": 0.2498, "h_mass_fraction": 0.0094, "h_atom_fraction": 0.5, "lightest_non_H": "Pd", "lightest_non_H_mass_u": 106.42, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06); table comment column: [8, 45]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Rock-salt entry (H in the octahedral site, Pd-H 2.065 A). The API also holds a zinc-blende entry (agm003077110, 19.042 A^3) that is the PBE ground state; rock salt is taken because the paper identifies the compound with the known superconductor and because omega_2 = 429 K is an octahedral-site frequency. Exists as a compound; measured Tc 8 to 9 K. The harmonic lambda is an overestimate (SSCHA gives 0.40).", "excluded_because": null }, { "id": "cerqueira-50", "compound": "InH", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.2, "omega_log_K": 312, "omega_2_K": 724, "tc_K": 31.2, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 223, "mat_id": "agm002078382", "space_group": 191, "space_group_symbol": "P6/mmm", "prototype": "AB_631_spg191", "n_atoms": 2, "n_H": 1, "volume_A3": 32.989, "e_hull_meV_alexandria": 239.4, "volume_source": "Alexandria API /api/download/agm002078382.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.1262, "rho_H": 0.03031, "h_basis": "S", "h_eV_A": 37.152, "h_from_S_eV_A": 37.152, "h_over_2e2": 1.29, "h_mass_fraction": 0.0087, "h_atom_fraction": 0.5, "lightest_non_H": "In", "lightest_non_H_mass_u": 114.818, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P6/mmm entry, the only two-atom hexagonal cell (paper: hexagonal, two atoms).", "excluded_because": null }, { "id": "cerqueira-51", "compound": "ZrH3", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.97, "omega_log_K": 363, "omega_2_K": 748, "tc_K": 25.8, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 105, "mat_id": "agm001282320", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "AB3_11_spg139", "n_atoms": 4, "n_H": 3, "volume_A3": 28.869, "e_hull_meV_alexandria": 104.7, "volume_source": "Alexandria API /api/download/agm001282320.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9717, "rho_H": 0.10392, "h_basis": "S", "h_eV_A": 9.351, "h_from_S_eV_A": 9.351, "h_over_2e2": 0.3247, "h_mass_fraction": 0.0321, "h_atom_fraction": 0.75, "lightest_non_H": "Zr", "lightest_non_H_mass_u": 91.224, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06); table comment column: [13]", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "I4/mmm entry, 4 sites, matching the body-centred tetragonal cell drawn in Fig. 1g (API hull distance 104.7 meV/atom against the printed 105).", "excluded_because": null }, { "id": "cerqueira-52", "compound": "InH3", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.17, "omega_log_K": 218, "omega_2_K": 700, "tc_K": 20.6, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 286, "mat_id": "agm006798380", "space_group": 107, "space_group_symbol": null, "prototype": "AB3_541_spg5", "n_atoms": 4, "n_H": 3, "volume_A3": 56.562, "e_hull_meV_alexandria": 292.3, "volume_source": "Alexandria API /api/download/agm006798380.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.0264, "rho_H": 0.05304, "h_basis": "S", "h_eV_A": 19.352, "h_from_S_eV_A": 19.352, "h_over_2e2": 0.672, "h_mass_fraction": 0.0257, "h_atom_fraction": 0.75, "lightest_non_H": "In", "lightest_non_H_mass_u": 114.818, "light_partner": false, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Structure not described in the paper. Three metallic entries lie near the printed hull distance: I4mm (agm006798380, 18.854 A^3 per H, 292 meV/atom, taken as the nearest to the printed 286), R-3c (agm002153249, 15.137 A^3 per H, 273 meV/atom) and Pm-3m (agm006250210, 18.698 A^3 per H, 253 meV/atom). The R-3c cell would lower h by 20%.", "excluded_because": null }, { "id": "cerqueira-53", "compound": "Zr2HfH8", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.16, "omega_log_K": 266, "omega_2_K": 663, "tc_K": 25.1, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 94, "mat_id": "agm006681254", "space_group": 12, "space_group_symbol": "C2/m", "prototype": "AB2C8_143_spg2", "n_atoms": 11, "n_H": 8, "volume_A3": 83.621, "e_hull_meV_alexandria": 101.0, "volume_source": "Alexandria API /api/download/agm006681254.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9129, "rho_H": 0.09567, "h_basis": "S", "h_eV_A": 9.542, "h_from_S_eV_A": 9.542, "h_over_2e2": 0.3313, "h_mass_fraction": 0.0219, "h_atom_fraction": 0.7273, "lightest_non_H": "Zr", "lightest_non_H_mass_u": 91.224, "light_partner": false, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "Seven 11-site entries (C2/m, Immm, Cm) between 81 and 171 meV/atom with 10.43 to 11.60 A^3 per H. The C2/m entry at 101 meV/atom is taken as the nearest to the printed 94; the two entries below it (81 and 83 meV/atom) have 6.5% and 6.9% more volume.", "excluded_because": null }, { "id": "cerqueira-54", "compound": "KBePtH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.27, "omega_log_K": 371, "omega_2_K": 764, "tc_K": 39.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 138, "mat_id": "agm005096310", "space_group": 149, "space_group_symbol": "P312", "prototype": "ABCD6_77_spg149", "n_atoms": 9, "n_H": 6, "volume_A3": 95.754, "e_hull_meV_alexandria": 145.0, "volume_source": "Alexandria API /api/download/agm005096310.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.3272, "rho_H": 0.06266, "h_basis": "S", "h_eV_A": 21.181, "h_from_S_eV_A": 21.181, "h_over_2e2": 0.7355, "h_mass_fraction": 0.0243, "h_atom_fraction": 0.6667, "lightest_non_H": "Be", "lightest_non_H_mass_u": 9.0122, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P312 entry (space group 149), the only one. The paper says the coupling is mainly heavy-atom and hybridised Be-H modes.", "excluded_because": null }, { "id": "cerqueira-55", "compound": "RbBePtH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.21, "omega_log_K": 379, "omega_2_K": 767, "tc_K": 37.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 135, "mat_id": "agm005096259", "space_group": 149, "space_group_symbol": "P312", "prototype": "ABCD6_77_spg149", "n_atoms": 9, "n_H": 6, "volume_A3": 102.754, "e_hull_meV_alexandria": 133.7, "volume_source": "Alexandria API /api/download/agm005096259.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.2745, "rho_H": 0.05839, "h_basis": "S", "h_eV_A": 21.826, "h_from_S_eV_A": 21.826, "h_over_2e2": 0.7579, "h_mass_fraction": 0.0205, "h_atom_fraction": 0.6667, "lightest_non_H": "Be", "lightest_non_H_mass_u": 9.0122, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P312 entry.", "excluded_because": null }, { "id": "cerqueira-56", "compound": "CsBePtH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.07, "omega_log_K": 370, "omega_2_K": 787, "tc_K": 30.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 130, "mat_id": "agm005096309", "space_group": 149, "space_group_symbol": "P312", "prototype": "ABCD6_77_spg149", "n_atoms": 9, "n_H": 6, "volume_A3": 110.052, "e_hull_meV_alexandria": 132.8, "volume_source": "Alexandria API /api/download/agm005096309.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.1865, "rho_H": 0.05452, "h_basis": "S", "h_eV_A": 21.764, "h_from_S_eV_A": 21.764, "h_over_2e2": 0.7557, "h_mass_fraction": 0.0176, "h_atom_fraction": 0.6667, "lightest_non_H": "Be", "lightest_non_H_mass_u": 9.0122, "light_partner": true, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P312 entry, the only one.", "excluded_because": null }, { "id": "cerqueira-57", "compound": "Li2CuGaH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.97, "omega_log_K": 527, "omega_2_K": 891, "tc_K": 37.9, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 133, "mat_id": "agm008216848", "space_group": 12, "space_group_symbol": "C2/m", "prototype": "ABC2D6_2242_spg1", "n_atoms": 10, "n_H": 6, "volume_A3": 83.146, "e_hull_meV_alexandria": 135.2, "volume_source": "Alexandria API /api/download/agm008216848.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 1.3787, "rho_H": 0.07216, "h_basis": "S", "h_eV_A": 19.106, "h_from_S_eV_A": 19.106, "h_over_2e2": 0.6634, "h_mass_fraction": 0.0395, "h_atom_fraction": 0.6, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "C2/m entry (135 meV/atom against the printed 133), the only metallic entry near that hull distance.", "excluded_because": null }, { "id": "cerqueira-58", "compound": "K2AgCdH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.92, "omega_log_K": 422, "omega_2_K": 775, "tc_K": 27.5, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 75, "mat_id": "agm004928433", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "ABC2D6_266_spg146", "n_atoms": 10, "n_H": 6, "volume_A3": 133.517, "e_hull_meV_alexandria": 112.8, "volume_source": "Alexandria API /api/download/agm004928433.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.9893, "rho_H": 0.04494, "h_basis": "S", "h_eV_A": 22.015, "h_from_S_eV_A": 22.015, "h_over_2e2": 0.7644, "h_mass_fraction": 0.0199, "h_atom_fraction": 0.6, "lightest_non_H": "K", "lightest_non_H_mass_u": 39.098, "light_partner": false, "structure_match": "formula_only", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "I4/mmm entry taken (113 meV/atom); P4/mmm (agm078853405, 122 meV/atom) and I4mm (agm007407019, 131 meV/atom) entries have 3% less and 7% more volume.", "excluded_because": null }, { "id": "cerqueira-59", "compound": "Na2PdIrH6", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 0.82, "omega_log_K": 456, "omega_2_K": 736, "tc_K": 23.5, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 93, "mat_id": "agm004930563", "space_group": 164, "space_group_symbol": "P-3m1", "prototype": "ABC2D6_442_spg164", "n_atoms": 10, "n_H": 6, "volume_A3": 115.297, "e_hull_meV_alexandria": 93.0, "volume_source": "Alexandria API /api/download/agm004930563.json (primitive cell of the PBE database entry), read 2026-10-06", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.7953, "rho_H": 0.05204, "h_basis": "S", "h_eV_A": 15.282, "h_from_S_eV_A": 15.282, "h_over_2e2": 0.5306, "h_mass_fraction": 0.0172, "h_atom_fraction": 0.6, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "formula_spg", "selection": "Cerqueira Tables I-II: DFPT Allen-Dynes Tc above 20 K after a machine-learning pre-screen", "include_in_stats": true, "source": "Cerqueira et al., Adv. Funct. Mater. 34, 2404043 (2024), arXiv:2403.13496v1, Table II (arXiv HTML and PDF text both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "FETCHED record; assignment to this table row is by formula and structure, not printed in the paper", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "P-3m1 entry, the only one (API hull distance 93.0 meV/atom, printed 93).", "excluded_because": null }, { "id": "gao-Li2AgH6", "compound": "Li2AgH6", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 3.783, "omega_log_K": 338, "omega_2_K": 655, "tc_K": 110.6, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 319, "mat_id": "agm006188332", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 69.787, "e_hull_meV_alexandria": 319.1, "volume_source": "Gao SI card 6, 'Primitive structure' (a, b, c = 4.6213, 4.6213, 4.6213 A; angles 60, 60, 60 deg); volume computed from these. The Alexandria API cell for the same mat_id is 69.785 A^3, the same cell to rounding", "functional": "PBE inferred for the cell (it coincides with the Alexandria PBE-database entry; the card does not name the functional); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.9058, "rho_H": 0.08598, "h_basis": "S", "h_eV_A": 33.798, "h_from_S_eV_A": 33.798, "h_over_2e2": 1.1736, "h_mass_fraction": 0.0473, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "mat_id_printed", "selection": "Gao SI card: named in the main text as the highest-Tc compound of the survey", "include_in_stats": true, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information card 6 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED (cell printed; volume is arithmetic)", "n_H": "FETCHED", "mat_id": "FETCHED (printed on the card)", "space_group": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Other Tc on the card: McMillan 66.5 K, Eliashberg 132.3 K. Li is light and the paper says the lowest optical manifold mixes Li and H, so S is an upper bound on eta_H. Harmonic spectrum has a small imaginary branch near Gamma (3x3x3 q-grid).", "excluded_because": null }, { "id": "gao-Al2OsH7", "compound": "Al2OsH7", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 3.175, "omega_log_K": 204, "omega_2_K": 596, "tc_K": 57.3, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 265, "mat_id": "agm006206343", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C7_21_spg225", "n_atoms": 10, "n_H": 7, "volume_A3": 68.361, "e_hull_meV_alexandria": 265.5, "volume_source": "Gao SI card 5, 'Primitive structure' (a, b, c = 4.5896, 4.5896, 4.5896 A; angles 60, 60, 60 deg); volume computed from these. The Alexandria API cell for the same mat_id is 68.359 A^3, the same cell to rounding", "functional": "PBE inferred for the cell (it coincides with the Alexandria PBE-database entry; the card does not name the functional); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 2.0192, "rho_H": 0.1024, "h_basis": "S", "h_eV_A": 19.72, "h_from_S_eV_A": 19.72, "h_over_2e2": 0.6847, "h_mass_fraction": 0.0281, "h_atom_fraction": 0.7, "lightest_non_H": "Al", "lightest_non_H_mass_u": 26.982, "light_partner": false, "structure_match": "mat_id_printed", "selection": "Gao SI card: named in the main text as a large-lambda example", "include_in_stats": true, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information card 5 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED (cell printed; volume is arithmetic)", "n_H": "FETCHED", "mat_id": "FETCHED (printed on the card)", "space_group": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Other Tc on the card: McMillan 37.6 K, Eliashberg 100.0 K.", "excluded_because": null }, { "id": "gao-Tl2AgH2", "compound": "Tl2AgH2", "group": "ambient", "family": "other", "pressure_GPa": 0, "lambda": 1.128, "omega_log_K": 141, "omega_2_K": 475, "tc_K": 12.7, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 124, "mat_id": "agm002924843", "space_group": 139, "space_group_symbol": "I4/mmm", "prototype": "AB2C2_40_spg139", "n_atoms": 5, "n_H": 2, "volume_A3": 90.545, "e_hull_meV_alexandria": 130.8, "volume_source": "Gao SI card 1, 'Primitive structure' (a, b, c = 5.0017, 5.0017, 5.0017 A; angles 118.36, 118.36, 92.87 deg); volume computed from these. The Alexandria API cell for the same mat_id is 90.552 A^3, the same cell to rounding", "functional": "PBE inferred for the cell (it coincides with the Alexandria PBE-database entry; the card does not name the functional); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.4557, "rho_H": 0.02209, "h_basis": "S", "h_eV_A": 20.629, "h_from_S_eV_A": 20.629, "h_over_2e2": 0.7163, "h_mass_fraction": 0.0039, "h_atom_fraction": 0.4, "lightest_non_H": "Ag", "lightest_non_H_mass_u": 107.868, "light_partner": false, "structure_match": "mat_id_printed", "selection": "Gao SI card: illustrative extreme, not selected on Tc", "include_in_stats": true, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information card 1 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED (cell printed; volume is arithmetic)", "n_H": "FETCHED", "mat_id": "FETCHED (printed on the card)", "space_group": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Other Tc on the card: McMillan 11.7 K, Eliashberg 13.2 K. Shown in the paper for its high maximum phonon frequency; Tc is below the 20 K cut of the Cerqueira tables.", "excluded_because": null }, { "id": "gao-NaNiH3", "compound": "NaNiH3", "group": "ambient", "family": "perovskite", "pressure_GPa": 0, "lambda": 0.158, "omega_log_K": 1090, "omega_2_K": 1420, "tc_K": 0.0, "tc_method": "Allen-Dynes with f1 f2, mu* = 0.10, harmonic DFPT (PBEsol), high-throughput settings", "e_hull_meV": 14, "mat_id": "agm002490730", "space_group": 221, "space_group_symbol": "Pm-3m", "prototype": "ABC3_0_spg221", "n_atoms": 5, "n_H": 3, "volume_A3": 39.155, "e_hull_meV_alexandria": 14.0, "volume_source": "Gao SI card 2, 'Primitive structure' (a, b, c = 3.3957, 3.3957, 3.3957 A; angles 90, 90, 90 deg); volume computed from these. The Alexandria API cell for the same mat_id is 39.156 A^3, the same cell to rounding", "functional": "PBE inferred for the cell (it coincides with the Alexandria PBE-database entry; the card does not name the functional); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 0.5704, "rho_H": 0.07662, "h_basis": "S", "h_eV_A": 7.445, "h_from_S_eV_A": 7.445, "h_over_2e2": 0.2585, "h_mass_fraction": 0.0357, "h_atom_fraction": 0.6, "lightest_non_H": "Na", "lightest_non_H_mass_u": 22.99, "light_partner": false, "structure_match": "mat_id_printed", "selection": "Gao SI card: illustrative extreme, not selected on Tc", "include_in_stats": true, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information card 2 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED", "volume_A3": "FETCHED (cell printed; volume is arithmetic)", "n_H": "FETCHED", "mat_id": "FETCHED (printed on the card)", "space_group": "FETCHED", "atomic_masses": "MEMORY" }, "note": "All three Tc values on the card are 0.0 K. Shown in the paper for its high omega_log with small lambda. This is the one row with weak coupling and it has h near 7 eV A.", "excluded_because": null }, { "id": "gao-Li2AuH6-harmonic", "compound": "Li2AuH6", "variant": "harmonic", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 3.86, "omega_log_K": 317, "omega_2_K": 724, "tc_K": 108, "tc_method": "Allen-Dynes, mu* = 0.10 (Table S1); 6x6x6 q-grid, 0.004 Ry Gaussian smearing", "e_hull_meV": 171.5, "mat_id": "agm006188337", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 71.285, "e_hull_meV_alexandria": 171.5, "volume_source": "Alexandria API /api/download/agm006188337.json (primitive cell of the PBE database entry), read 2026-10-06. No cell is printed in the Gao SI for this compound; the mat_id is from research/gap-gao-pareto-data-and-pdh4.md F27", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 3.6226, "rho_H": 0.08417, "h_basis": "S", "h_eV_A": 43.039, "h_from_S_eV_A": 43.039, "h_over_2e2": 1.4945, "h_mass_fraction": 0.0279, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Gao Table S1: converged recalculation of the second-highest-Tc compound", "include_in_stats": true, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information Table S1 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED (Alexandria API 2026-10-06; Table S1 prints none)", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "SECONDARY (existing note F27; record FETCHED)", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "McMillan Tc 63 K in the same table. Counted in the statistics. Li is light, so S is an upper bound on eta_H. The cell is the static PBE cell for all three rows.", "excluded_because": null }, { "id": "gao-Li2AuH6-sscha-auxiliary", "compound": "Li2AuH6", "variant": "SSCHA auxiliary phonons", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 2.1, "omega_log_K": 572, "omega_2_K": 982, "tc_K": 107, "tc_method": "Allen-Dynes, mu* = 0.10 (Table S1); 6x6x6 q-grid, 0.004 Ry Gaussian smearing", "e_hull_meV": 171.5, "mat_id": "agm006188337", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 71.285, "e_hull_meV_alexandria": 171.5, "volume_source": "Alexandria API /api/download/agm006188337.json (primitive cell of the PBE database entry), read 2026-10-06. No cell is printed in the Gao SI for this compound; the mat_id is from research/gap-gao-pareto-data-and-pdh4.md F27", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 3.6257, "rho_H": 0.08417, "h_basis": "S", "h_eV_A": 43.076, "h_from_S_eV_A": 43.076, "h_over_2e2": 1.4957, "h_mass_fraction": 0.0279, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Gao Table S1: converged recalculation of the second-highest-Tc compound", "include_in_stats": false, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information Table S1 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED (Alexandria API 2026-10-06; Table S1 prints none)", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "SECONDARY (existing note F27; record FETCHED)", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "McMillan Tc 85 K in the same table. Same compound as the harmonic row; kept out of the statistics to avoid counting it three times. S is the same to 0.3%. Li is light, so S is an upper bound on eta_H. The cell is the static PBE cell for all three rows.", "excluded_because": "same compound as the harmonic row" }, { "id": "gao-Li2AuH6-sscha-free-energy", "compound": "Li2AuH6", "variant": "SSCHA free-energy Hessian phonons", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 2.67, "omega_log_K": 503, "omega_2_K": 870, "tc_K": 118, "tc_method": "Allen-Dynes, mu* = 0.10 (Table S1); 6x6x6 q-grid, 0.004 Ry Gaussian smearing", "e_hull_meV": 171.5, "mat_id": "agm006188337", "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "AB2C6_2_spg225", "n_atoms": 9, "n_H": 6, "volume_A3": 71.285, "e_hull_meV_alexandria": 171.5, "volume_source": "Alexandria API /api/download/agm006188337.json (primitive cell of the PBE database entry), read 2026-10-06. No cell is printed in the Gao SI for this compound; the mat_id is from research/gap-gao-pareto-data-and-pdh4.md F27", "functional": "PBE (cell); PBEsol (lambda, omega)", "eta_H_eV_A2": null, "S_eV_A2": 3.6183, "rho_H": 0.08417, "h_basis": "S", "h_eV_A": 42.988, "h_from_S_eV_A": 42.988, "h_over_2e2": 1.4927, "h_mass_fraction": 0.0279, "h_atom_fraction": 0.6667, "lightest_non_H": "Li", "lightest_non_H_mass_u": 6.94, "light_partner": true, "structure_match": "formula_spg", "selection": "Gao Table S1: converged recalculation of the second-highest-Tc compound", "include_in_stats": false, "source": "Gao et al., Nat. Commun. 16, 8253 (2025), arXiv:2502.18281, Supplementary Information Table S1 (published SI PDF and arXiv v1 PDF both read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED", "omega_2_K": "FETCHED", "tc_K": "FETCHED", "e_hull_meV": "FETCHED (Alexandria API 2026-10-06; Table S1 prints none)", "volume_A3": "FETCHED", "n_H": "FETCHED", "mat_id": "SECONDARY (existing note F27; record FETCHED)", "space_group": "FETCHED (API)", "atomic_masses": "MEMORY" }, "note": "McMillan Tc 86 K in the same table. Same compound as the harmonic row; kept out of the statistics to avoid counting it three times. S is the same to 0.3%. Li is light, so S is an upper bound on eta_H. The cell is the static PBE cell for all three rows.", "excluded_because": "same compound as the harmonic row" }, { "id": "pdh-errea-sscha", "compound": "PdH", "variant": "SSCHA (anharmonic), Errea et al. 2013", "group": "ambient-existing", "family": "other", "pressure_GPa": 0, "lambda": 0.4, "omega_log_K": 582.7, "omega_2_K": null, "tc_K": 5.0, "tc_method": "isotropic Migdal-Eliashberg, mu* = 0.085, SSCHA phonons", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": "rock salt", "n_atoms": 2, "n_H": 1, "volume_A3": 17.144, "e_hull_meV_alexandria": null, "volume_source": "a = 7.735 a.u. as recorded in research/gap-ambient-hopfield-eta.md H52 (from Bianco and Errea, arXiv:2603.03492); not re-opened", "functional": "PBE (Errea et al.)", "eta_H_eV_A2": 0.42, "S_eV_A2": null, "rho_H": 0.05833, "h_basis": "eta_H", "h_eV_A": 7.2, "h_from_S_eV_A": null, "h_over_2e2": 0.25, "h_mass_fraction": 0.0094, "h_atom_fraction": 0.5, "lightest_non_H": "Pd", "lightest_non_H_mass_u": 106.42, "light_partner": false, "structure_match": "paper", "selection": "known compound; added from the existing note", "include_in_stats": false, "source": "Errea, Calandra, Mauri, Phys. Rev. Lett. 111, 177002 (2013), arXiv:1305.7123, Table I (re-opened 2026-10-06 for lambda, omega_log, Tc); eta_H from research/gap-ambient-hopfield-eta.md H7", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (405 cm^-1, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "SECONDARY (digitised from Fig. 3a in the existing note H7, about 15% error; not redone)", "volume_A3": "SECONDARY (existing note H52; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Second determination for PdH, not counted in the statistics. The digitised eta_H covers the H modes only (lambda_H = 0.30, omega_2,H = 76 meV). Measured Tc 9 and 8 K in the same table. Harmonic column of the table: lambda 1.55, omega_log 205 cm^-1, Tc 47 K.", "excluded_because": "second determination for PdH; eta_H digitised" }, { "id": "alt-Mg2IrH6-sanna", "compound": "Mg2IrH6", "variant": "Sanna et al. 2024, converged, digitised", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 2.13, "omega_log_K": 580.2, "omega_2_K": 986.4, "tc_K": 77.0, "tc_method": "isotropic Eliashberg, ab initio Coulomb", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 9, "n_H": 6, "volume_A3": 72.478, "e_hull_meV_alexandria": null, "volume_source": "Alexandria API /api/download/agm002153623.json (primitive cell of the PBE database entry), read 2026-10-06 (same cell as the table row)", "functional": "PBE (cell); PBEsol (spectrum)", "eta_H_eV_A2": 3.7, "S_eV_A2": 3.7105, "rho_H": 0.08278, "h_basis": "eta_H", "h_eV_A": 44.695, "h_from_S_eV_A": 44.822, "h_over_2e2": 1.552, "h_mass_fraction": 0.0245, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "paper", "selection": "converged recalculation of a compound already in the table; digitised", "include_in_stats": false, "source": "Sanna et al., npj Comput. Mater. 10, 44 (2024), arXiv:2310.06804, Table I and Fig. 5, as digitised in research/gap-ambient-hopfield-eta.md H17, H19; not re-opened", "status": { "lambda": "SECONDARY (existing note; paper value FETCHED there)", "omega_log_K": "SECONDARY (existing note)", "omega_2_K": "SECONDARY (digitised in the existing note)", "tc_K": "SECONDARY (existing note)", "eta_H_eV_A2": "SECONDARY (digitised in the existing note, 15 to 20% error)", "volume_A3": "FETCHED", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Alternative label for Mg2IrH6, not counted. omega_2 and eta_H were read from the cumulative lambda curve.", "excluded_because": "alternative label for a counted compound; digitised" }, { "id": "alt-Mg2IrH6-dolui", "compound": "Mg2IrH6", "variant": "Dolui et al. 2024, digitised", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 2.52, "omega_log_K": 684.7, "omega_2_K": 1090.8, "tc_K": 160.0, "tc_method": "anisotropic Eliashberg, 160 to 175 K (lower value entered)", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 9, "n_H": 6, "volume_A3": 73.686, "e_hull_meV_alexandria": null, "volume_source": "a = 6.655 A (PBE), Dolui et al. arXiv:2310.07562, as recorded in research/gap-ambient-hopfield-eta.md H24; not re-opened", "functional": "PBE", "eta_H_eV_A2": 5.2, "S_eV_A2": 5.3684, "rho_H": 0.08143, "h_basis": "eta_H", "h_eV_A": 63.861, "h_from_S_eV_A": 65.929, "h_over_2e2": 2.2175, "h_mass_fraction": 0.0245, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "paper", "selection": "converged recalculation of a compound already in the table; digitised", "include_in_stats": false, "source": "Dolui et al., Phys. Rev. Lett. 132, 166001 (2024), arXiv:2310.07562, Fig. 5c, as digitised in research/gap-ambient-hopfield-eta.md H20; not re-opened", "status": { "lambda": "SECONDARY (existing note; paper value FETCHED there)", "omega_log_K": "SECONDARY (existing note)", "omega_2_K": "SECONDARY (digitised in the existing note)", "tc_K": "SECONDARY (existing note)", "eta_H_eV_A2": "SECONDARY (digitised in the existing note, 15 to 20% error)", "volume_A3": "SECONDARY (existing note)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Alternative label for Mg2IrH6, not counted. omega_log and omega_2 are digitised; the paper prints neither.", "excluded_because": "alternative label for a counted compound; digitised" }, { "id": "alt-Mg2RhH6-sanna", "compound": "Mg2RhH6", "variant": "Sanna et al. 2024, converged, digitised", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.27, "omega_log_K": 754.3, "omega_2_K": null, "tc_K": 48.5, "tc_method": "isotropic Eliashberg, ab initio Coulomb", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 9, "n_H": 6, "volume_A3": 70.96, "e_hull_meV_alexandria": null, "volume_source": "Alexandria API /api/download/agm002153628.json (primitive cell of the PBE database entry), read 2026-10-06 (same cell as the table row)", "functional": "PBE (cell); PBEsol (spectrum)", "eta_H_eV_A2": 2.7, "S_eV_A2": null, "rho_H": 0.08455, "h_basis": "eta_H", "h_eV_A": 31.932, "h_from_S_eV_A": null, "h_over_2e2": 1.1088, "h_mass_fraction": 0.0384, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "paper", "selection": "converged recalculation of a compound already in the table; digitised", "include_in_stats": false, "source": "Sanna et al., arXiv:2310.06804, Table I and Fig. 5, as digitised in research/gap-ambient-hopfield-eta.md H17, H21; not re-opened", "status": { "lambda": "SECONDARY (existing note; paper value FETCHED there)", "omega_log_K": "SECONDARY (existing note)", "omega_2_K": "SECONDARY (digitised in the existing note)", "tc_K": "SECONDARY (existing note)", "eta_H_eV_A2": "SECONDARY (digitised in the existing note, 15 to 20% error)", "volume_A3": "FETCHED", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Alternative label for Mg2RhH6, not counted. Paper prints lambda 1.3 and omega_log 66 meV; the digitised bins give 1.27 and 65 meV.", "excluded_because": "alternative label for a counted compound; digitised" }, { "id": "alt-Mg2PtH6-sanna", "compound": "Mg2PtH6", "variant": "Sanna et al. 2024, converged, digitised", "group": "ambient", "family": "SM2-TM-H6", "pressure_GPa": 0, "lambda": 1.4, "omega_log_K": 696.3, "omega_2_K": null, "tc_K": 80.4, "tc_method": "isotropic Eliashberg, ab initio Coulomb", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 9, "n_H": 6, "volume_A3": 72.421, "e_hull_meV_alexandria": null, "volume_source": "Alexandria API /api/download/agm002154264.json (primitive cell of the PBE database entry), read 2026-10-06 (same cell as the table row)", "functional": "PBE (cell); PBEsol (spectrum)", "eta_H_eV_A2": 2.0, "S_eV_A2": null, "rho_H": 0.08285, "h_basis": "eta_H", "h_eV_A": 24.14, "h_from_S_eV_A": null, "h_over_2e2": 0.8382, "h_mass_fraction": 0.0242, "h_atom_fraction": 0.6667, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "paper", "selection": "converged recalculation of a compound already in the table; digitised", "include_in_stats": false, "source": "Sanna et al., arXiv:2310.06804, Table I and Fig. 5, as digitised in research/gap-ambient-hopfield-eta.md H17, H21; not re-opened", "status": { "lambda": "SECONDARY (existing note; paper value FETCHED there)", "omega_log_K": "SECONDARY (existing note)", "omega_2_K": "SECONDARY (digitised in the existing note)", "tc_K": "SECONDARY (existing note)", "eta_H_eV_A2": "SECONDARY (digitised in the existing note, 15 to 20% error)", "volume_A3": "FETCHED", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Alternative label for Mg2PtH6, not counted. lambda and omega_log are the printed values (the digitised bins give omega_log 65 meV).", "excluded_because": "alternative label for a counted compound; digitised" }, { "id": "quan-SH3-220", "compound": "SH3", "group": "megabar", "family": "superhydride", "pressure_GPa": 220, "lambda": 2.08, "omega_log_K": 1415.8, "omega_2_K": 1671.1, "tc_K": 229, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 4, "n_H": 3, "volume_A3": 12.98, "e_hull_meV_alexandria": null, "volume_source": "Errea et al. arXiv:1502.02832 (PBE, static): V = 13.3334 A^3 at 200 GPa and 12.4925 A^3 at 250 GPa; 220 GPa interpolated two ways (their quadratic E(V) fit gives 12.99; Vinet curve fitted to the Papaconstantopoulos a(P) table and anchored at 250 GPa gives 12.97)", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 10.1, "lambda_H": 1.66, "omega_2_H_K": 1833.5, "tc_H_only_K": 222, "omega_log_meV": 122, "omega_2_meV": 144, "omega_2_H_meV": 158, "volume_range_A3": [ 12.96, 12.99 ], "S_eV_A2": 10.3996, "rho_H": 0.23112, "h_basis": "eta_H", "h_eV_A": 43.699, "h_from_S_eV_A": 44.996, "h_over_2e2": 1.5174, "h_mass_fraction": 0.0862, "h_atom_fraction": 0.75, "lightest_non_H": "S", "lightest_non_H_mass_u": 32.06, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": true, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table I (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "INTERPOLATED from FETCHED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-SH3-250", "compound": "SH3", "group": "megabar", "family": "superhydride", "pressure_GPa": 250, "lambda": 1.82, "omega_log_K": 1531.8, "omega_2_K": 1821.9, "tc_K": 218, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 4, "n_H": 3, "volume_A3": 12.492, "e_hull_meV_alexandria": null, "volume_source": "Errea et al. arXiv:1502.02832, Fig. 5 caption and Table VI (84.3035 a.u.^3; PBE, pressure without zero-point energy)", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 10.7, "lambda_H": 1.45, "omega_2_H_K": 2019.2, "tc_H_only_K": 211, "omega_log_meV": 132, "omega_2_meV": 157, "omega_2_H_meV": 174, "S_eV_A2": 10.8161, "rho_H": 0.24015, "h_basis": "eta_H", "h_eV_A": 44.555, "h_from_S_eV_A": 45.038, "h_over_2e2": 1.5471, "h_mass_fraction": 0.0862, "h_atom_fraction": 0.75, "lightest_non_H": "S", "lightest_non_H_mass_u": 32.06, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table I (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "FETCHED (Errea et al. arXiv:1502.02832 Table VI, 84.3035 a.u.^3 at 250 GPa static, re-opened 2026-10-06)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-SH3-280", "compound": "SH3", "group": "megabar", "family": "superhydride", "pressure_GPa": 280, "lambda": 1.61, "omega_log_K": 1589.8, "omega_2_K": 1938.0, "tc_K": 199, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 4, "n_H": 3, "volume_A3": 12.08, "e_hull_meV_alexandria": null, "volume_source": "Extrapolated from Errea et al. 250 GPa volume with the compression ratio V(280)/V(250) = 0.966 of a Vinet or Birch-Murnaghan fit to the Papaconstantopoulos et al. a(P) table (arXiv:1501.03950, Table III); linear extension of Errea's P(V) fit gives 11.96", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 10.7, "lambda_H": 1.27, "omega_2_H_K": 2158.4, "tc_H_only_K": 189, "omega_log_meV": 137, "omega_2_meV": 167, "omega_2_H_meV": 186, "volume_range_A3": [ 11.96, 12.12 ], "S_eV_A2": 10.8264, "rho_H": 0.24834, "h_basis": "eta_H", "h_eV_A": 43.085, "h_from_S_eV_A": 43.594, "h_over_2e2": 1.496, "h_mass_fraction": 0.0862, "h_atom_fraction": 0.75, "lightest_non_H": "S", "lightest_non_H_mass_u": 32.06, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table I (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "EXTRAPOLATED from FETCHED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-CaH6-150", "compound": "CaH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 150, "lambda": 2.53, "omega_log_K": 1044.4, "omega_2_K": 1218.5, "tc_K": 200, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": 21.456, "e_hull_meV_alexandria": null, "volume_source": "a = 3.501 A quoted by Banacky and Noga arXiv:2106.10732 for the Wang et al. 2012 structure. Checks: H-H = 1.24 A at 150 GPa in Wang et al. arXiv:1203.0263 gives a = 3.507 A; Jeon et al. arXiv:2111.10797 Fig. 1(c) reads 3.50 A", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 6.7, "lambda_H": 2.16, "omega_2_H_K": 1311.3, "tc_H_only_K": 204, "omega_log_meV": 90, "omega_2_meV": 105, "omega_2_H_meV": 113, "volume_range_A3": [ 21.44, 21.57 ], "S_eV_A2": 6.7255, "rho_H": 0.27964, "h_basis": "eta_H", "h_eV_A": 23.959, "h_from_S_eV_A": 24.05, "h_over_2e2": 0.8319, "h_mass_fraction": 0.1311, "h_atom_fraction": 0.8571, "lightest_non_H": "Ca", "lightest_non_H_mass_u": 40.078, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": true, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "SECONDARY (two FETCHED cross-checks) (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-CaH6-200", "compound": "CaH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 200, "lambda": 1.95, "omega_log_K": 1241.7, "omega_2_K": 1485.4, "tc_K": 190, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": 19.652, "e_hull_meV_alexandria": null, "volume_source": "Jeon et al. arXiv:2111.10797 Fig. 1(c), a read from the plot as 3.40 A (PBE)", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 7.7, "lambda_H": 1.64, "omega_2_H_K": 1613.0, "tc_H_only_K": 193, "omega_log_meV": 107, "omega_2_meV": 128, "omega_2_H_meV": 139, "S_eV_A2": 7.7032, "rho_H": 0.30531, "h_basis": "eta_H", "h_eV_A": 25.22, "h_from_S_eV_A": 25.231, "h_over_2e2": 0.8757, "h_mass_fraction": 0.1311, "h_atom_fraction": 0.8571, "lightest_non_H": "Ca", "lightest_non_H_mass_u": 40.078, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "DIGITISED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-CaH6-250", "compound": "CaH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 250, "lambda": 1.69, "omega_log_K": 1357.7, "omega_2_K": 1647.8, "tc_K": 180, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": 18.297, "e_hull_meV_alexandria": null, "volume_source": "Jeon et al. arXiv:2111.10797 Fig. 1(c), a read from the plot as 3.32 A (PBE)", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 8.2, "lambda_H": 1.39, "omega_2_H_K": 1810.3, "tc_H_only_K": 180, "omega_log_meV": 117, "omega_2_meV": 142, "omega_2_H_meV": 156, "S_eV_A2": 8.2157, "rho_H": 0.32792, "h_basis": "eta_H", "h_eV_A": 25.006, "h_from_S_eV_A": 25.054, "h_over_2e2": 0.8683, "h_mass_fraction": 0.1311, "h_atom_fraction": 0.8571, "lightest_non_H": "Ca", "lightest_non_H_mass_u": 40.078, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "DIGITISED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-CaH6-300", "compound": "CaH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 300, "lambda": 1.59, "omega_log_K": 1415.8, "omega_2_K": 1763.9, "tc_K": 175, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": 17.23, "e_hull_meV_alexandria": null, "volume_source": "Vinet and Birch-Murnaghan fits to six points read from Jeon et al. arXiv:2111.10797 Fig. 1(c) (120 to 250 GPa), extended to 300 GPa; both give 17.23 A^3 (a = 3.254 A); a power law on the last four points gives 17.27", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 8.8, "lambda_H": 1.25, "omega_2_H_K": 1972.8, "tc_H_only_K": 172, "omega_log_meV": 122, "omega_2_meV": 152, "omega_2_H_meV": 170, "volume_range_A3": [ 17.0, 17.5 ], "S_eV_A2": 8.8572, "rho_H": 0.34823, "h_basis": "eta_H", "h_eV_A": 25.271, "h_from_S_eV_A": 25.435, "h_over_2e2": 0.8775, "h_mass_fraction": 0.1311, "h_atom_fraction": 0.8571, "lightest_non_H": "Ca", "lightest_non_H_mass_u": 40.078, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "EXTRAPOLATED from DIGITISED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-MgH6-300", "compound": "MgH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 300, "lambda": 2.54, "omega_log_K": 1439.0, "omega_2_K": 1729.1, "tc_K": 279, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": 15.055, "e_hull_meV_alexandria": null, "volume_source": "a = 3.111 A with H-H = 1.1 A at 300 GPa, quoted by Banacky and Noga arXiv:2106.10732 from Feng et al. RSC Adv. 5, 59292 (2015); the RSC page returned 403", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 13.5, "lambda_H": 2.17, "omega_2_H_K": 1856.7, "tc_H_only_K": 280, "omega_log_meV": 124, "omega_2_meV": 149, "omega_2_H_meV": 160, "S_eV_A2": 13.5964, "rho_H": 0.39854, "h_basis": "eta_H", "h_eV_A": 33.874, "h_from_S_eV_A": 34.116, "h_over_2e2": 1.1762, "h_mass_fraction": 0.1993, "h_atom_fraction": 0.8571, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": true, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "SECONDARY (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-MgH6-400", "compound": "MgH6", "group": "megabar", "family": "superhydride", "pressure_GPa": 400, "lambda": 2.0, "omega_log_K": 1729.1, "omega_2_K": 2042.4, "tc_K": 269, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 229, "space_group_symbol": "Im-3m", "prototype": null, "n_atoms": 7, "n_H": 6, "volume_A3": null, "e_hull_meV_alexandria": null, "volume_source": "no lattice constant found at 400 GPa", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 14.8, "lambda_H": 1.73, "omega_2_H_K": 2181.6, "tc_H_only_K": 268, "omega_log_meV": 149, "omega_2_meV": 176, "omega_2_H_meV": 188, "S_eV_A2": 14.9369, "rho_H": null, "h_basis": "eta_H", "h_eV_A": null, "h_from_S_eV_A": null, "h_over_2e2": null, "h_mass_fraction": 0.1993, "h_atom_fraction": 0.8571, "lightest_non_H": "Mg", "lightest_non_H_mass_u": 24.305, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": false, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table II (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "NOT FOUND (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume. No lattice constant found at this pressure; row kept without h.", "excluded_because": "no cell volume found" }, { "id": "quan-LaH10-250", "compound": "LaH10", "group": "megabar", "family": "superhydride", "pressure_GPa": 250, "lambda": 2.46, "omega_log_K": 1067.6, "omega_2_K": 1415.8, "tc_K": 206, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 28.345, "e_hull_meV_alexandria": null, "volume_source": "Wang, Yi, Cho arXiv:1907.07820 Fig. S1: a = 4.904, 4.820, 4.748 A at 220, 260, 300 GPa (PBE; second pseudopotential 4.901, 4.818, 4.745); quadratic interpolation gives a = 4.840 A. Kruglov et al. arXiv:1810.01113 print 28.5 A^3 at 250 GPa", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 8.9, "lambda_H": 2.15, "omega_2_H_K": 1508.6, "tc_H_only_K": 217, "omega_log_meV": 92, "omega_2_meV": 122, "omega_2_H_meV": 130, "volume_range_A3": [ 28.31, 28.5 ], "S_eV_A2": 8.8285, "rho_H": 0.3528, "h_basis": "eta_H", "h_eV_A": 25.227, "h_from_S_eV_A": 25.025, "h_over_2e2": 0.876, "h_mass_fraction": 0.0677, "h_atom_fraction": 0.9091, "lightest_non_H": "La", "lightest_non_H_mass_u": 138.905, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": true, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table III (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "INTERPOLATED from FETCHED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume. Kruglov et al. arXiv:1810.01113 print 28.5 A^3 at 250 GPa (re-opened 2026-10-06), which gives h = 25.4.", "excluded_because": null }, { "id": "quan-LaH10-300", "compound": "LaH10", "group": "megabar", "family": "superhydride", "pressure_GPa": 300, "lambda": 1.8, "omega_log_K": 1334.5, "omega_2_K": 1682.7, "tc_K": 189, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 26.759, "e_hull_meV_alexandria": null, "volume_source": "Wang, Yi, Cho arXiv:1907.07820 Fig. S1: a = 4.748 A (4.745 with the second pseudopotential). Liu et al. PNAS 2017 Table S2: a = 4.78 A (27.30 A^3)", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 9.2, "lambda_H": 1.58, "omega_2_H_K": 1787.1, "tc_H_only_K": 199, "omega_log_meV": 115, "omega_2_meV": 145, "omega_2_H_meV": 154, "volume_range_A3": [ 26.71, 27.3 ], "S_eV_A2": 9.1251, "rho_H": 0.37371, "h_basis": "eta_H", "h_eV_A": 24.618, "h_from_S_eV_A": 24.418, "h_over_2e2": 0.8548, "h_mass_fraction": 0.0677, "h_atom_fraction": 0.9091, "lightest_non_H": "La", "lightest_non_H_mass_u": 138.905, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table III (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "FETCHED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-YH10-300", "compound": "YH10", "group": "megabar", "family": "superhydride", "pressure_GPa": 300, "lambda": 2.42, "omega_log_K": 1311.3, "omega_2_K": 1752.3, "tc_K": 249, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 24.334, "e_hull_meV_alexandria": null, "volume_source": "Liu et al. PNAS 2017 Table S2 (PMC5502634): a = 4.6 A at 300 GPa. Check: Heil et al. arXiv:1901.04001 give d(H-H) = 1.03 and 1.11 A at 300 GPa, which for the LaH10-type cell means a = 4.60 A", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 13.4, "lambda_H": 2.08, "omega_2_H_K": 1891.5, "tc_H_only_K": 270, "omega_log_meV": 113, "omega_2_meV": 151, "omega_2_H_meV": 163, "volume_range_A3": [ 23.9, 24.7 ], "S_eV_A2": 13.304, "rho_H": 0.41095, "h_basis": "eta_H", "h_eV_A": 32.608, "h_from_S_eV_A": 32.374, "h_over_2e2": 1.1323, "h_mass_fraction": 0.1018, "h_atom_fraction": 0.9091, "lightest_non_H": "Y", "lightest_non_H_mass_u": 88.906, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": true, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table III (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "FETCHED (two significant figures) (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "quan-YH10-400", "compound": "YH10", "group": "megabar", "family": "superhydride", "pressure_GPa": 400, "lambda": 1.81, "omega_log_K": 1647.8, "omega_2_K": 2088.8, "tc_K": 236, "tc_method": "Allen-Dynes (full), harmonic DFPT, total spectrum; mu* is not printed in the main text (0.13 reproduces the H-only entries)", "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 22.1, "e_hull_meV_alexandria": null, "volume_source": "No printed value found. Estimated from the 300 GPa volume with a Murnaghan step (K about 950 GPa, K' = 3) and from the trend of the P-V panel in Heil et al. arXiv:1901.04001 Fig. 5(e), which stops at 350 GPa", "functional": "PBE (eta_H and volume, different calculations)", "eta_H_eV_A2": 14.2, "lambda_H": 1.6, "omega_2_H_K": 2216.5, "tc_H_only_K": 248, "omega_log_meV": 142, "omega_2_meV": 180, "omega_2_H_meV": 191, "volume_range_A3": [ 21.6, 22.6 ], "S_eV_A2": 14.1391, "rho_H": 0.45249, "h_basis": "eta_H", "h_eV_A": 31.382, "h_from_S_eV_A": 31.247, "h_over_2e2": 1.0897, "h_mass_fraction": 0.1018, "h_atom_fraction": 0.9091, "lightest_non_H": "Y", "lightest_non_H_mass_u": 88.906, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "five superhydrides chosen by Quan et al.", "include_in_stats": true, "first_pressure_of_compound": false, "source": "Quan, Ghosh, Pickett, Phys. Rev. B 100, 184505 (2019), arXiv:1906.02695, Table III (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED", "omega_log_K": "FETCHED (meV, converted)", "omega_2_K": "FETCHED (meV, converted)", "tc_K": "FETCHED", "eta_H_eV_A2": "FETCHED", "lambda_H": "FETCHED", "omega_2_H_K": "FETCHED (meV, converted)", "volume_A3": "ESTIMATE (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Quan et al. print no cell volume.", "excluded_because": null }, { "id": "hutcheon-LaH10-250", "compound": "LaH10", "variant": "rigid muffin-tin eta_H (ELK)", "group": "megabar", "family": "superhydride", "pressure_GPa": 250, "lambda": null, "omega_log_K": null, "omega_2_K": null, "tc_K": null, "tc_method": null, "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 28.345, "e_hull_meV_alexandria": null, "volume_source": "Same volume as the 250 GPa row above (Wang, Yi, Cho; Kruglov et al.)", "functional": "PBE", "eta_H_eV_A2": 5.59, "S_eV_A2": null, "rho_H": 0.3528, "h_basis": "eta_H", "h_eV_A": 15.845, "h_from_S_eV_A": null, "h_over_2e2": 0.5502, "h_mass_fraction": 0.0677, "h_atom_fraction": 0.9091, "lightest_non_H": "La", "lightest_non_H_mass_u": 138.905, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "rigid muffin-tin value for a compound already listed", "include_in_stats": false, "first_pressure_of_compound": false, "source": "Hutcheon, Shipley, Needs, Phys. Rev. B 101, 144505 (2020), arXiv:2001.09852, as recorded in research/gap-ambient-hopfield-eta.md H50 and data/hydrogen_density.json; not re-opened", "status": { "eta_H_eV_A2": "SECONDARY (existing note; not re-opened). Whether the printed value is per atom or summed over the ten H is not stated in the paper; the summed reading is assumed", "volume_A3": "INTERPOLATED from FETCHED (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Different method (Gaspari-Gyorffy) for a compound and pressure already in the Quan rows; not counted in the statistics.", "excluded_because": "rigid muffin-tin value for a counted compound and pressure" }, { "id": "hutcheon-YH10-400", "compound": "YH10", "variant": "rigid muffin-tin eta_H (ELK)", "group": "megabar", "family": "superhydride", "pressure_GPa": 400, "lambda": null, "omega_log_K": null, "omega_2_K": null, "tc_K": null, "tc_method": null, "e_hull_meV": null, "mat_id": null, "space_group": 225, "space_group_symbol": "Fm-3m", "prototype": null, "n_atoms": 11, "n_H": 10, "volume_A3": 22.1, "e_hull_meV_alexandria": null, "volume_source": "Same estimate as the 400 GPa row above", "functional": "PBE", "eta_H_eV_A2": 11.46, "S_eV_A2": null, "rho_H": 0.45249, "h_basis": "eta_H", "h_eV_A": 25.327, "h_from_S_eV_A": null, "h_over_2e2": 0.8794, "h_mass_fraction": 0.1018, "h_atom_fraction": 0.9091, "lightest_non_H": "Y", "lightest_non_H_mass_u": 88.906, "light_partner": false, "structure_match": "same phase and nominal pressure, volume from another calculation", "selection": "rigid muffin-tin value for a compound already listed", "include_in_stats": false, "first_pressure_of_compound": false, "source": "Hutcheon, Shipley, Needs, Phys. Rev. B 101, 144505 (2020), arXiv:2001.09852, as recorded in research/gap-ambient-hopfield-eta.md H50 and data/hydrogen_density.json; not re-opened", "status": { "eta_H_eV_A2": "SECONDARY (existing note; not re-opened). Whether the printed value is per atom or summed over the ten H is not stated in the paper; the summed reading is assumed", "volume_A3": "ESTIMATE (label carried from data/hydrogen_density.json; not re-opened)", "n_H": "FETCHED", "atomic_masses": "MEMORY" }, "note": "Different method (Gaspari-Gyorffy) for a compound and pressure already in the Quan rows; not counted in the statistics.", "excluded_because": "rigid muffin-tin value for a counted compound and pressure" }, { "id": "mcmahon-H-500", "compound": "H", "variant": "atomic metallic hydrogen, I41/amd", "group": "megabar", "family": "element", "pressure_GPa": 500, "lambda": 1.81, "omega_log_K": 2068, "omega_2_K": null, "tc_K": null, "tc_method": null, "e_hull_meV": null, "mat_id": null, "space_group": 141, "space_group_symbol": "I41/amd", "prototype": "Cs-IV", "n_atoms": 2, "n_H": 2, "volume_A3": 2.2877, "e_hull_meV_alexandria": null, "volume_source": "McMahon and Ceperley, arXiv:1106.5526, Table I: r_s = 1.226 a.u. at 0.5 TPa (a = 2.299 a.u., c/a = 2.545); two atoms per primitive cell", "functional": "PBE", "eta_H_eV_A2": null, "phonon_dos_mean_frequency_K": 2295, "S_eV_A2": null, "rho_H": 0.87424, "h_basis": null, "h_eV_A": null, "h_from_S_eV_A": null, "h_over_2e2": null, "h_mass_fraction": 1.0, "h_atom_fraction": 1.0, "lightest_non_H": null, "lightest_non_H_mass_u": null, "light_partner": false, "S_lower_bound_eV_A2": 13.859, "h_lower_bound_eV_A": 15.85, "structure_match": "paper", "selection": "every atom is hydrogen, so S would equal eta_H", "include_in_stats": false, "first_pressure_of_compound": true, "source": "McMahon and Ceperley, Phys. Rev. B 84, 144515 (2011), arXiv:1106.5526, Tables I and IV (PDF text read 2026-10-06)", "status": { "lambda": "FETCHED (Table IV, 8^3 q-points)", "omega_log_K": "FETCHED", "phonon_dos_mean_frequency_K": "FETCHED", "volume_A3": "FETCHED (r_s; volume is arithmetic)", "n_H": "FETCHED" }, "note": "The paper prints lambda and omega_ln but not omega_2, so S and h cannot be computed. Since omega_2 is at least omega_ln, S is at least M_H lambda omega_ln^2 = 13.9 eV/A^2 and h at least 15.9 eV A. The printed mean frequency 2295 K is an average over the phonon density of states, not over alpha^2F; used in place of omega_2 it would give h = 19.5. Borinaga et al. (arXiv:1602.06877) print lambda = 1.68 (harmonic) and 1.63 (anharmonic) at 500 GPa with Tc 318 and 300 K and no frequency moment.", "excluded_because": "omega_2 not printed; lower bound only" } ] }