| 排序 | 材料名称 | 带隙 | 计算方法 | CIF Download |
| 1 | CsPbI3 | 1.70 | PBE | Download |
| 2 | (C3N2H5)0.25Cs0.75PbI3 | 1.99 | PBE | Download |
| 3 | (C3N2H5)0.5Cs0.5PbI3 | 2.10 | PBE | Download |
| 4 | (C3N2H5)0.75Cs0.25PbI3 | 2.16 | PBE | Download |
| 5 | C3N2H5PbI3 | 2.28 | PBE | Download |
| 6 | CH(NH2)2PbCl2Br | 2.12 | PBE | Download |
| 7 | CH(NH2)2PbBr2Cl | 1.93 | PBE | Download |
| 8 | CH(NH2)2PbI2Cl | 1.55 | PBE | Download |
| 9 | CH(NH2)2PbI2Br | 1.87 | PBE | Download |
| 10 | CH(NH2)2PbCl2I | 1.83 | PBE | Download |
| 11 | CH(NH2)2PbBr2I | 1.70 | PBE | Download |
| 12 | CH(NH2)2PbCl3 | 2.31 | PBE | Download |
| 13 | CH(NH2)2PbBr3 | 1.88 | PBE | Download |
| 14 | CH(NH2)2PbI3 | 1.55 | PBE | Download |
| 15 | CH(NH2)2SnCl2Br | 1.67 | PBE | Download |
| 16 | CH(NH2)2SnBr2Cl | 1.26 | PBE | Download |
| 17 | CH(NH2)2SnI2Cl | 0.97 | PBE | Download |
| 18 | CH(NH2)2SnI2Br | 0.90 | PBE | Download |
| 19 | CH(NH2)2SnCl2I | 1.01 | PBE | Download |
| 20 | CH(NH2)2SnBr2I | 0.79 | PBE | Download |
| 21 | CH(NH2)2SnCl3 | 2.20 | PBE | Download |
| 22 | CH(NH2)2SnBr3 | 1.19 | PBE | Download |
| 23 | CH(NH2)2SnI3 | 0.58 | PBE | Download |
| 24 | CH(NH2)2GeCl2Br | 2.27 | PBE | Download |
| 25 | CH(NH2)2GeBr2Cl | 2.18 | PBE | Download |
| 26 | CH(NH2)2GeI2Cl | 1.48 | PBE | Download |
| 27 | CH(NH2)2GeI2Br | 1.63 | PBE | Download |
| 28 | CH(NH2)2GeCl2I | 1.67 | PBE | Download |
| 29 | CH(NH2)2GeBr2I | 1.31 | PBE | Download |
| 30 | CH(NH2)2GeCl3 | 2.66 | PBE | Download |
| 31 | CH(NH2)2GeBr3 | 1.90 | PBE | Download |
| 32 | CH(NH2)2GeI3 | 1.27 | PBE | Download |
| 33 | CH3CH2NH3PbCl2Br | 2.22 | PBE | Download |
| 34 | CH3CH2NH3PbBr2Cl | 2.21 | PBE | Download |
| 35 | CH3CH2NH3PbI2Cl | 1.83 | PBE | Download |
| 36 | CH3CH2NH3PbI2Br | 1.77 | PBE | Download |
| 37 | CH3CH2NH3PbCl2I | 1.93 | PBE | Download |
| 38 | CH3CH2NH3PbBr2I | 1.81 | PBE | Download |
| 39 | CH3CH2NH3PbCl3 | 2.64 | PBE | Download |
| 40 | CH3CH2NH3PbBr3 | 2.10 | PBE | Download |
| 41 | CH3CH2NH3PbI3 | 1.60 | PBE | Download |
| 42 | CH3CH2NH3SnCl2Br | 1.92 | PBE | Download |
| 43 | CH3CH2NH3SnBr2Cl | 1.64 | PBE | Download |
| 44 | CH3CH2NH3SnI2Cl | 1.09 | PBE | Download |
| 45 | CH3CH2NH3SnI2Br | 1.10 | PBE | Download |
| 46 | CH3CH2NH3SnCl2I | 1.53 | PBE | Download |
| 47 | CH3CH2NH3SnBr2I | 1.23 | PBE | Download |
| 48 | CH3CH2NH3SnCl3 | 2.31 | PBE | Download |
| 49 | CH3CH2NH3SnBr3 | 1.61 | PBE | Download |
| 50 | CH3CH2NH3SnI3 | 0.86 | PBE | Download |
| 51 | CH3CH2NH3GeCl2Br | 2.89 | PBE | Download |
| 52 | CH3CH2NH3GeBr2Cl | 2.22 | PBE | Download |
| 53 | CH3CH2NH3GeI2Cl | 1.58 | PBE | Download |
| 54 | CH3CH2NH3GeI2Br | 1.60 | PBE | Download |
| 55 | CH3CH2NH3GeCl2I | 1.95 | PBE | Download |
| 56 | CH3CH2NH3GeBr2I | 1.79 | PBE | Download |
| 57 | CH3CH2NH3GeCl3 | 3.01 | PBE | Download |
| 58 | CH3CH2NH3GeBr3 | 2.17 | PBE | Download |
| 59 | CH3CH2NH3GeI3 | 1.57 | PBE | Download |
| 60 | NH3OHPbCl2Br | 2.53 | PBE | Download |
| 61 | NH3OHPbBr2Cl | 2.54 | PBE | Download |
| 62 | NH3OHPbI2Cl | 2.31 | PBE | Download |
| 63 | NH3OHPbI2Br | 2.24 | PBE | Download |
| 64 | NH3OHPbCl2I | 2.47 | PBE | Download |
| 65 | NH3OHPbBr2I | 2.36 | PBE | Download |
| 66 | NH3OHPbCl3 | 3.38 | PBE | Download |
| 67 | NH3OHPbBr3 | 2.46 | PBE | Download |
| 68 | NH3OHPbI3 | 2.24 | PBE | Download |
| 69 | NH3OHSnCl2Br | 1.40 | PBE | Download |
| 70 | NH3OHSnBr2Cl | 1.40 | PBE | Download |
| 71 | NH3OHSnI2Cl | 1.17 | PBE | Download |
| 72 | NH3OHSnI2Br | 1.04 | PBE | Download |
| 73 | NH3OHSnCl2I | 1.44 | PBE | Download |
| 74 | NH3OHSnBr2I | 1.08 | PBE | Download |
| 75 | NH3OHSnCl3 | 1.82 | PBE | Download |
| 76 | NH3OHSnBr3 | 1.26 | PBE | Download |
| 77 | NH3OHSnI3 | 1.03 | PBE | Download |
| 78 | NH3OHGeCl2Br | 1.86 | PBE | Download |
| 79 | NH3OHGeBr2Cl | 1.81 | PBE | Download |
| 80 | NH3OHGeI2Cl | 1.09 | PBE | Download |
| 81 | NH3OHGeI2Br | 1.18 | PBE | Download |
| 82 | NH3OHGeCl2I | 1.75 | PBE | Download |
| 83 | NH3OHGeBr2I | 1.28 | PBE | Download |
| 84 | NH3OHGeCl3 | 2.15 | PBE | Download |
| 85 | NH3OHGeBr3 | 1.73 | PBE | Download |
| 86 | NH3OHGeI3 | 1.11 | PBE | Download |
| 87 | CH3NH3PbCl2Br | 2.26 | PBE | Download |
| 88 | CH3NH3PbBr2Cl | 1.93 | PBE | Download |
| 89 | CH3NH3PbI2Cl | 1.77 | PBE | Download |
| 90 | CH3NH3PbI2Br | 1.69 | PBE | Download |
| 91 | CH3NH3PbCl2I | 2.04 | PBE | Download |
| 92 | CH3NH3PbBr2I | 1.83 | PBE | Download |
| 93 | CH3NH3PbCl3 | 2.33 | PBE | Download |
| 94 | CH3NH3PbBr3 | 1.92 | PBE | Download |
| 95 | CH3NH3PbI3 | 1.48 | PBE | Download |
| 96 | CH3NH3SnCl2Br | 1.12 | PBE | Download |
| 97 | CH3NH3SnBr2Cl | 1.04 | PBE | Download |
| 98 | CH3NH3SnI2Cl | 0.64 | PBE | Download |
| 99 | CH3NH3SnI2Br | 0.57 | PBE | Download |
| 100 | CH3NH3SnCl2I | 1.16 | PBE | Download |