| Formula | Gap (eV) | Free Energy (eV) | Space group type | Space group | Comment | Calculation progress |
|---|---|---|---|---|---|---|
| Bi2Br6 | 2.887 | -23.800 | 'C2/m' | 12 | MatHub3d-15727-Bi2Br6 | Band |
| F4K2Zn1 | 5.572 | -28.853 | 'I4/mmm' | 139 | MatHub3d-42666-F4K2Zn1 | Transport |
| F7K3Zn2 | 5.427 | -49.301 | 'I4/mmm' | 139 | MatHub3d-43457-F7K3Zn2 | Band |
| F6Fe1Zr1 | 0 | -50.095 | 'Fm-3m' | 225 | MatHub3d-43023-F6Fe1Zr1 | Band |
| C2Li4O6 | 5.063 | -78.794 | 'C2/c' | 15 | MatHub3d-19475-C2Li4O6 | Transport |
| Cu2S8V4 | 0 | -75.680 | 'Fd-3m' | 227 | MatHub3d-38795-Cu2S8V4 | Band |
| Fe2Se4Tl2 | 0 | -27.817 | 'C2/m' | 12 | MatHub3d-46720-Fe2Se4Tl2 | Band |
| Al4Cu2O7 | 0 | -81.282 | 'F-43m' | 216 | MatHub3d-3413-Al4Cu2O7 | Band |
| Ba1Mn2O3 | 0.201 | -42.910 | 'Immm' | 71 | MatHub3d-12105-Ba1Mn2O3 | Band |
| S4Sn2Ta2 | 0 | -51.062 | 'P6_3/mmc' | 194 | MatHub3d-72916-S4Sn2Ta2 | Band |
| Nb2S4Sn2 | 0 | -48.018 | 'P6_3/mmc' | 194 | MatHub3d-66823-Nb2S4Sn2 | Band |
| Cl2Sc2 | 0 | -19.552 | 'R-3m' | 166 | MatHub3d-29021-Cl2Sc2 | Band |
| Ag2Ba1Ge1S4 | 1.079 | -31.422 | 'I-42m' | 121 | MatHub3d-521-Ag2Ba1Ge1S4 | Transport |
| Ge2Li4O6 | 3.600 | -70.223 | 'Cmc2_1' | 36 | MatHub3d-50165-Ge2Li4O6 | Transport |
| Cd2K4Pb2 | 0 | -13.431 | 'Ama2' | 40 | MatHub3d-26988-Cd2K4Pb2 | Band |
| B8Ni4Ta4 | 0 | -113.684 | 'Pnma' | 62 | MatHub3d-10557-B8Ni4Ta4 | Band |
| Mo2N2Ta2 | 0 | -57.617 | 'P4/nmm' | 129 | MatHub3d-64224-Mo2N2Ta2 | Band |
| Co2S2Tl1 | 0 | -20.044 | 'I4/mmm' | 139 | MatHub3d-32285-Co2S2Tl1 | Band |
| Co6Ga2Y6 | 0 | -69.160 | 'Cmcm' | 63 | MatHub3d-33367-Co6Ga2Y6 | Band |
| Cs2N18Sr2 | 3.833 | -158.728 | 'C2/c' | 15 | MatHub3d-36579-Cs2N18Sr2 | Band |
| Li8P8 | 0.912 | -67.023 | 'P2_1/c' | 14 | MatHub3d-61542-Li8P8 | Transport |
| C2Mg1Na2O6 | 4.414 | -72.998 | 'R-3' | 148 | MatHub3d-19519-C2Mg1Na2O6 | Transport |
| In2Li3 | 0 | -12.107 | 'R-3m' | 166 | MatHub3d-55649-In2Li3 | Band |
| Cu4S8 | 0 | -43.662 | 'Pa-3' | 205 | MatHub3d-39615-Cu4S8 | Band |
| Li3Tl1 | 0 | -8.881 | 'Fm-3m' | 225 | MatHub3d-59911-Li3Tl1 | Band |