| 排序 | 材料名称 | 带隙 | 计算方法 | CIF Download |
| 1 | (CH(NH2)2)2Cs26Pb12I52 | 2.77 | PBE | Download |
| 2 | (CH3CH2CH2CH2NH3)2Cs26Pb12I52 | 2.48 | PBE | Download |
| 3 | (CH3CH2CH2NH3)2Cs26Pb12I52 | 2.69 | PBE | Download |
| 4 | (CH3CH2NH3)2Cs26Pb12I52 | 2.74 | PBE | Download |
| 5 | (CH3NH3)2Cs26Sn12Cl52 | 2.60 | PBE | Download |
| 6 | (CH3NH3)2Cs26Sn12Br52 | 2.33 | PBE | Download |
| 7 | (CH3NH3)2Cs26Sn12I52 | 2.11 | PBE | Download |
| 8 | (CH3NH3)2Cs26Pb12Cl52 | 3.34 | PBE | Download |
| 9 | (CH3NH3)2Cs26Pb12Br52 | 3.07 | PBE | Download |
| 10 | (CH3NH3)2Cs26Pb12I52 | 2.74 | PBE | Download |
| 11 | Cs28Sn12Cl52 | 2.65 | PBE | Download |
| 12 | Cs28Sn12Br52 | 2.37 | PBE | Download |
| 13 | Cs28Sn12I52 | 2.15 | PBE | Download |
| 14 | Cs28Pb12Cl52 | 3.34 | PBE | Download |
| 15 | Cs28Pb12Br52 | 3.12 | PBE | Download |
| 16 | Cs28Pb12I52 | 2.76 | PBE | Download |
| 17 | CH3NH3Cs19Sn8Cl36 | 2.74 | PBE | Download |
| 18 | CH3NH3Cs19Sn8Br36 | 2.49 | PBE | Download |
| 19 | CH3NH3Cs19Sn8I36 | 2.23 | PBE | Download |
| 20 | CH3NH3Cs19Pb8Cl36 | 3.53 | PBE | Download |
| 21 | CH3NH3Cs19Pb8Br36 | 3.16 | PBE | Download |
| 22 | CH3NH3Cs19Pb8I36 | 2.80 | PBE | Download |
| 23 | Cs20Sn8Cl36 | 2.63 | PBE | Download |
| 24 | Cs20Sn8Br36 | 2.42 | PBE | Download |
| 25 | Cs20Sn8I36 | 2.18 | PBE | Download |
| 26 | Cs20Pb8Cl36 | 3.43 | PBE | Download |
| 27 | Cs20Pb8Br36 | 3.23 | PBE | Download |
| 28 | Cs20Pb8I36 | 2.75 | PBE | Download |
| 29 | CH3NH3Cs11Sn4Cl20 | 2.95 | PBE | Download |
| 30 | CH3NH3Cs11Sn4Br20 | 2.81 | PBE | Download |
| 31 | CH3NH3Cs11Sn4I20 | 2.28 | PBE | Download |
| 32 | CH3NH3Cs11Pb4Cl20 | 3.50 | PBE | Download |
| 33 | CH3NH3Cs11Pb4Br20 | 3.17 | PBE | Download |
| 34 | CH3NH3Cs11Pb4I20 | 2.70 | PBE | Download |
| 35 | Cs12Sn4Cl20 | 2.99 | PBE | Download |
| 36 | Cs12Sn4Br20 | 2.84 | PBE | Download |
| 37 | Cs12Sn4I20 | 2.32 | PBE | Download |
| 38 | Cs12Pb4Cl20 | 3.56 | PBE | Download |
| 39 | Cs12Pb4Br20 | 3.23 | PBE | Download |
| 40 | Cs12Pb4I20 | 2.76 | PBE | Download |
| 41 | CH3NH3Cs6Sn2Cl11 | 3.55 | PBE | Download |
| 42 | CH3NH3Cs6Sn2Br11 | 3.10 | PBE | Download |
| 43 | CH3NH3Cs6Sn2I11 | 2.68 | PBE | Download |
| 44 | CH3NH3Cs6Pb2Cl11 | 4.15 | PBE | Download |
| 45 | CH3NH3Cs6Pb2Br11 | 3.60 | PBE | Download |
| 46 | CH3NH3Cs6Pb2I11 | 3.34 | PBE | Download |
| 47 | Cs7Sn2Cl11 | 3.36 | PBE | Download |
| 48 | Cs7Sn2Br11 | 3.05 | PBE | Download |
| 49 | Cs7Sn2I11 | 2.62 | PBE | Download |
| 50 | Cs7Pb2Cl11 | 3.58 | PBE | Download |
| 51 | Cs7Pb2Br11 | 3.39 | PBE | Download |
| 52 | Cs7Pb2I11 | 3.06 | PBE | Download |
| 53 | CH3NH3Cs3SnCl6 | 3.74 | PBE | Download |
| 54 | CH3NH3Cs3SnBr6 | 3.54 | PBE | Download |
| 55 | CH3NH3Cs3SnI6 | 3.22 | PBE | Download |
| 56 | CH3NH3Cs3PbCl6 | 4.23 | PBE | Download |
| 57 | CH3NH3Cs3PbBr6 | 4.08 | PBE | Download |
| 58 | CH3NH3Cs3PbI6 | 3.71 | PBE | Download |
| 59 | Cs4SnCl6 | 3.65 | PBE | Download |
| 60 | Cs4SnBr6 | 3.55 | PBE | Download |
| 61 | Cs4SnI6 | 3.24 | PBE | Download |
| 62 | Cs4PbCl6 | 4.13 | PBE | Download |
| 63 | Cs4PbBr6 | 4.08 | PBE | Download |
| 64 | Cs4PbI6 | 3.72 | PBE | Download |
| 65 | CH3CH2CH2CH2NH3Zn(IO)3 | 2.89 | PBE | Download |
| 66 | CH3CH2CH2CH2NH3Zn(BrO)3 | 3.52 | PBE | Download |
| 67 | CH3CH2CH2CH2NH3Zn(ClO)3 | 4.51 | PBE | Download |
| 68 | CH3CH2CH2CH2NH3Zn(SCN)3 | 5.23 | PBE | Download |
| 69 | CH3CH2CH2CH2NH3ZnI3 | 5.14 | PBE | Download |
| 70 | CH3CH2CH2CH2NH3ZnBr3 | 5.98 | PBE | Download |
| 71 | CH3CH2CH2CH2NH3ZnCl3 | 6.51 | PBE | Download |
| 72 | CH3CH2CH2CH2NH3ZnF3 | 7.39 | PBE | Download |
| 73 | CH3CH2CH2CH2NH3Sn(IO)3 | 3.37 | PBE | Download |
| 74 | CH3CH2CH2CH2NH3Sn(BrO)3 | 4.07 | PBE | Download |
| 75 | CH3CH2CH2CH2NH3Sn(ClO)3 | 4.95 | PBE | Download |
| 76 | CH3CH2CH2CH2NH3Sn(SCN)3 | 4.99 | PBE | Download |
| 77 | CH3CH2CH2CH2NH3SnF3 | 6.82 | PBE | Download |
| 78 | CH3CH2CH2CH2NH3Pb(IO)3 | 3.32 | PBE | Download |
| 79 | CH3CH2CH2CH2NH3Pb(BrO)3 | 3.96 | PBE | Download |
| 80 | CH3CH2CH2CH2NH3Pb(ClO)3 | 4.82 | PBE | Download |
| 81 | CH3CH2CH2CH2NH3Pb(SCN)3 | 4.69 | PBE | Download |
| 82 | CH3CH2CH2CH2NH3PbF3 | 7.18 | PBE | Download |
| 83 | CH3CH2CH2CH2NH3Ge(IO)3 | 3.34 | PBE | Download |
| 84 | CH3CH2CH2CH2NH3Ge(BrO)3 | 3.96 | PBE | Download |
| 85 | CH3CH2CH2CH2NH3Ge(ClO)3 | 4.84 | PBE | Download |
| 86 | CH3CH2CH2CH2NH3Ge(SCN)3 | 5.11 | PBE | Download |
| 87 | CH3CH2CH2CH2NH3GeF3 | 6.87 | PBE | Download |
| 88 | CH3CH2CH2NH3Zn(IO)3 | 2.88 | PBE | Download |
| 89 | CH3CH2CH2NH3Zn(BrO)3 | 3.75 | PBE | Download |
| 90 | CH3CH2CH2NH3Zn(ClO)3 | 4.38 | PBE | Download |
| 91 | CH3CH2CH2NH3Zn(SCN)3 | 5.23 | PBE | Download |
| 92 | CH3CH2CH2NH3ZnI3 | 5.13 | PBE | Download |
| 93 | CH3CH2CH2NH3ZnBr3 | 5.96 | PBE | Download |
| 94 | CH3CH2CH2NH3ZnCl3 | 6.47 | PBE | Download |
| 95 | CH3CH2CH2NH3ZnF3 | 7.37 | PBE | Download |
| 96 | CH3CH2CH2NH3Sn(IO)3 | 3.38 | PBE | Download |
| 97 | CH3CH2CH2NH3Sn(BrO)3 | 3.97 | PBE | Download |
| 98 | CH3CH2CH2NH3Sn(ClO)3 | 4.96 | PBE | Download |
| 99 | CH3CH2CH2NH3Sn(SCN)3 | 4.99 | PBE | Download |
| 100 | CH3CH2CH2NH3SnF3 | 6.82 | PBE | Download |