{
 "source": "Alexandria PBEsol database, OPTIMADE interface at alexandria.icams.rub.de/pbesol/v1/structures, read 2026-10-07",
 "note": "Ternary hydrides of the systems that hold the five largest hydrogen Hopfield parameters of the census. The 1:1:6 compounds themselves (KPtH6, RbPtH6, CsPtH6, RbNiH6, CsNiH6) are not in this database; its PBE counterpart returned errors on the same day.",
 "systems": {
  "K-Pt-H": [
   {
    "formula": "H4K2Pt",
    "space_group": 136,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.26,
    "id": "agm003215402"
   },
   {
    "formula": "H6K2Pt",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.77,
    "id": "agm003268203"
   },
   {
    "formula": "H4K2Pt",
    "space_group": 139,
    "hull_distance_meV_per_atom": 2.8,
    "band_gap_eV": 2.59,
    "id": "agm002153398"
   },
   {
    "formula": "H5K3Pt",
    "space_group": 127,
    "hull_distance_meV_per_atom": 16.1,
    "band_gap_eV": 2.92,
    "id": "agm003221518"
   },
   {
    "formula": "H2K2Pt",
    "space_group": 139,
    "hull_distance_meV_per_atom": 37.4,
    "band_gap_eV": 1.12,
    "id": "agm002215670"
   }
  ],
  "Rb-Pt-H": [
   {
    "formula": "H4PtRb2",
    "space_group": 136,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.33,
    "id": "agm003215369"
   },
   {
    "formula": "H6PtRb2",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.84,
    "id": "agm003268206"
   },
   {
    "formula": "H4PtRb2",
    "space_group": 139,
    "hull_distance_meV_per_atom": 4.5,
    "band_gap_eV": 2.49,
    "id": "agm002280309"
   },
   {
    "formula": "H5PtRb3",
    "space_group": 127,
    "hull_distance_meV_per_atom": 23.2,
    "band_gap_eV": 2.43,
    "id": "agm003221519"
   },
   {
    "formula": "H2PtRb2",
    "space_group": 139,
    "hull_distance_meV_per_atom": 45.1,
    "band_gap_eV": 1.25,
    "id": "agm002279364"
   },
   {
    "formula": "H2Pt2Rb",
    "space_group": 139,
    "hull_distance_meV_per_atom": 154.9,
    "band_gap_eV": 0,
    "id": "agm002925319"
   },
   {
    "formula": "H2PtRb",
    "space_group": 225,
    "hull_distance_meV_per_atom": 1368.2,
    "band_gap_eV": 0,
    "id": "agm002683063"
   }
  ],
  "Cs-Pt-H": [
   {
    "formula": "Cs2H4Pt",
    "space_group": 136,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.36,
    "id": "agm003215368"
   },
   {
    "formula": "Cs2H6Pt",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.69,
    "id": "agm003268175"
   },
   {
    "formula": "Cs2H2Pt",
    "space_group": 139,
    "hull_distance_meV_per_atom": 5.6,
    "band_gap_eV": 1.49,
    "id": "agm002279325"
   },
   {
    "formula": "Cs2H4Pt",
    "space_group": 139,
    "hull_distance_meV_per_atom": 8.2,
    "band_gap_eV": 2.44,
    "id": "agm002216604"
   },
   {
    "formula": "Cs3H5Pt",
    "space_group": 127,
    "hull_distance_meV_per_atom": 18.1,
    "band_gap_eV": 1.75,
    "id": "agm003223491"
   },
   {
    "formula": "CsH3Pt",
    "space_group": 221,
    "hull_distance_meV_per_atom": 2127.4,
    "band_gap_eV": 0,
    "id": "agm002486370"
   }
  ],
  "Rb-Ni-H": [
   {
    "formula": "H6NiRb2",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.12,
    "id": "agm002153660"
   },
   {
    "formula": "H4NiRb2",
    "space_group": 139,
    "hull_distance_meV_per_atom": 14.2,
    "band_gap_eV": 1.24,
    "id": "agm002374083"
   },
   {
    "formula": "H4NiRb",
    "space_group": 2,
    "hull_distance_meV_per_atom": 55.6,
    "band_gap_eV": 0.02,
    "id": "agm002280294"
   },
   {
    "formula": "H6NiRb3",
    "space_group": 225,
    "hull_distance_meV_per_atom": 62.9,
    "band_gap_eV": 0,
    "id": "agm002279811"
   },
   {
    "formula": "HNiRb3",
    "space_group": 221,
    "hull_distance_meV_per_atom": 527.1,
    "band_gap_eV": 0,
    "id": "agm002490065"
   },
   {
    "formula": "HNiRb3",
    "space_group": 221,
    "hull_distance_meV_per_atom": 714.5,
    "band_gap_eV": 0.31,
    "id": "agm002490064"
   },
   {
    "formula": "H2NiRb",
    "space_group": 225,
    "hull_distance_meV_per_atom": 1272.1,
    "band_gap_eV": 0,
    "id": "agm002685193"
   }
  ],
  "Cs-Ni-H": [
   {
    "formula": "Cs2H6Ni",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.13,
    "id": "agm002153659"
   },
   {
    "formula": "Cs3HNi",
    "space_group": 221,
    "hull_distance_meV_per_atom": 604.7,
    "band_gap_eV": 0,
    "id": "agm002488600"
   }
  ],
  "K-Ni-H": [
   {
    "formula": "H6K2Ni",
    "space_group": 225,
    "hull_distance_meV_per_atom": 0,
    "band_gap_eV": 3.05,
    "id": "agm002153609"
   },
   {
    "formula": "H4K2Ni",
    "space_group": 139,
    "hull_distance_meV_per_atom": 15.6,
    "band_gap_eV": 1.33,
    "id": "agm002153397"
   },
   {
    "formula": "H6K3Ni",
    "space_group": 225,
    "hull_distance_meV_per_atom": 58.1,
    "band_gap_eV": 0,
    "id": "agm002340570"
   },
   {
    "formula": "HK3Ni",
    "space_group": 221,
    "hull_distance_meV_per_atom": 741.7,
    "band_gap_eV": 0.22,
    "id": "agm002487120"
   }
  ]
 }
}