| 排序 | 材料名称 | 带隙 | 计算方法 | CIF Download |
| 101 | CH3CH2CH2NH3Pb(IO)3 | 3.32 | PBE | Download |
| 102 | CH3CH2CH2NH3Pb(BrO)3 | 3.98 | PBE | Download |
| 103 | CH3CH2CH2NH3Pb(ClO)3 | 4.81 | PBE | Download |
| 104 | CH3CH2CH2NH3Pb(SCN)3 | 4.69 | PBE | Download |
| 105 | CH3CH2CH2NH3PbF3 | 7.18 | PBE | Download |
| 106 | CH3CH2CH2NH3Ge(IO)3 | 3.34 | PBE | Download |
| 107 | CH3CH2CH2NH3Ge(BrO)3 | 3.73 | PBE | Download |
| 108 | CH3CH2CH2NH3Ge(ClO)3 | 4.85 | PBE | Download |
| 109 | CH3CH2CH2NH3Ge(SCN)3 | 5.11 | PBE | Download |
| 110 | CH3CH2CH2NH3GeF3 | 6.88 | PBE | Download |
| 111 | CH3CH2NH3Zn(IO)3 | 2.92 | PBE | Download |
| 112 | CH3CH2NH3Zn(BrO)3 | 3.57 | PBE | Download |
| 113 | CH3CH2NH3Zn(ClO)3 | 4.00 | PBE | Download |
| 114 | CH3CH2NH3Zn(SCN)3 | 5.23 | PBE | Download |
| 115 | CH3CH2NH3ZnI3 | 5.14 | PBE | Download |
| 116 | CH3CH2NH3ZnBr3 | 6.01 | PBE | Download |
| 117 | CH3CH2NH3ZnCl3 | 6.46 | PBE | Download |
| 118 | CH3CH2NH3ZnF3 | 7.35 | PBE | Download |
| 119 | CH3CH2NH3Sn(IO)3 | 3.20 | PBE | Download |
| 120 | CH3CH2NH3Sn(BrO)3 | 3.85 | PBE | Download |
| 121 | CH3CH2NH3Sn(ClO)3 | 4.92 | PBE | Download |
| 122 | CH3CH2NH3Sn(SCN)3 | 4.99 | PBE | Download |
| 123 | CH3CH2NH3SnF3 | 6.77 | PBE | Download |
| 124 | CH3CH2NH3Pb(IO)3 | 3.16 | PBE | Download |
| 125 | CH3CH2NH3Pb(BrO)3 | 3.76 | PBE | Download |
| 126 | CH3CH2NH3Pb(ClO)3 | 4.79 | PBE | Download |
| 127 | CH3CH2NH3Pb(SCN)3 | 4.69 | PBE | Download |
| 128 | CH3CH2NH3PbF3 | 7.11 | PBE | Download |
| 129 | CH3CH2NH3Ge(IO)3 | 3.15 | PBE | Download |
| 130 | CH3CH2NH3Ge(BrO)3 | 3.81 | PBE | Download |
| 131 | CH3CH2NH3Ge(ClO)3 | 4.83 | PBE | Download |
| 132 | CH3CH2NH3Ge(SCN)3 | 5.11 | PBE | Download |
| 133 | CH3CH2NH3GeF3 | 6.91 | PBE | Download |
| 134 | (CH3)4NZn(IO)3 | 2.98 | PBE | Download |
| 135 | (CH3)4NZn(BrO)3 | 3.77 | PBE | Download |
| 136 | (CH3)4NZn(ClO)3 | 4.58 | PBE | Download |
| 137 | (CH3)4NZn(SCN)3 | 5.67 | PBE | Download |
| 138 | (CH3)4NZnF3 | 7.03 | PBE | Download |
| 139 | (CH3)4NSn(IO)3 | 3.74 | PBE | Download |
| 140 | (CH3)4NSn(BrO)3 | 4.05 | PBE | Download |
| 141 | (CH3)4NSn(ClO)3 | 5.10 | PBE | Download |
| 142 | (CH3)4NSn(SCN)3 | 4.98 | PBE | Download |
| 143 | (CH3)4NSnF3 | 6.18 | PBE | Download |
| 144 | (CH3)4NPb(IO)3 | 3.30 | PBE | Download |
| 145 | (CH3)4NPb(BrO)3 | 4.25 | PBE | Download |
| 146 | (CH3)4NPb(ClO)3 | 4.82 | PBE | Download |
| 147 | (CH3)4NPb(SCN)3 | 4.77 | PBE | Download |
| 148 | (CH3)4NPbF3 | 7.03 | PBE | Download |
| 149 | (CH3)4NGe(IO)3 | 3.06 | PBE | Download |
| 150 | (CH3)4NGe(BrO)3 | 3.82 | PBE | Download |
| 151 | (CH3)4NGe(ClO)3 | 4.45 | PBE | Download |
| 152 | (CH3)4NGe(SCN)3 | 5.15 | PBE | Download |
| 153 | (CH3)4NGeF3 | 5.56 | PBE | Download |
| 154 | (CH3)3NHZn(IO)3 | 2.79 | PBE | Download |
| 155 | (CH3)3NHZn(BrO)3 | 3.61 | PBE | Download |
| 156 | (CH3)3NHZn(ClO)3 | 4.20 | PBE | Download |
| 157 | (CH3)3NHZn(SCN)3 | 5.18 | PBE | Download |
| 158 | (CH3)3NHZnI3 | 4.97 | PBE | Download |
| 159 | (CH3)3NHZnBr3 | 5.67 | PBE | Download |
| 160 | (CH3)3NHZnCl3 | 6.12 | PBE | Download |
| 161 | (CH3)3NHZnF3 | 7.23 | PBE | Download |
| 162 | (CH3)3NHSn(IO)3 | 3.15 | PBE | Download |
| 163 | (CH3)3NHSn(BrO)3 | 3.94 | PBE | Download |
| 164 | (CH3)3NHSn(ClO)3 | 4.61 | PBE | Download |
| 165 | (CH3)3NHSn(SCN)3 | 4.99 | PBE | Download |
| 166 | (CH3)3NHSnF3 | 6.72 | PBE | Download |
| 167 | (CH3)3NHPb(IO)3 | 3.14 | PBE | Download |
| 168 | (CH3)3NHPb(BrO)3 | 3.82 | PBE | Download |
| 169 | (CH3)3NHPb(ClO)3 | 4.60 | PBE | Download |
| 170 | (CH3)3NHPb(SCN)3 | 4.75 | PBE | Download |
| 171 | (CH3)3NHPbF3 | 7.03 | PBE | Download |
| 172 | (CH3)3NHGe(IO)3 | 3.08 | PBE | Download |
| 173 | (CH3)3NHGe(BrO)3 | 3.77 | PBE | Download |
| 174 | (CH3)3NHGe(ClO)3 | 4.45 | PBE | Download |
| 175 | (CH3)3NHGe(SCN)3 | 5.13 | PBE | Download |
| 176 | (CH3)3NHGeF3 | 6.85 | PBE | Download |
| 177 | NH3OHZn(IO)3 | 3.14 | PBE | Download |
| 178 | NH3OHZn(BrO)3 | 3.83 | PBE | Download |
| 179 | NH3OHZn(ClO)3 | 4.23 | PBE | Download |
| 180 | NH3OHZn(SCN)3 | 5.16 | PBE | Download |
| 181 | NH3OHZnI3 | 4.93 | PBE | Download |
| 182 | NH3OHZnBr3 | 5.72 | PBE | Download |
| 183 | NH3OHZnCl3 | 6.25 | PBE | Download |
| 184 | NH3OHZnF3 | 6.32 | PBE | Download |
| 185 | NH3OHSn(IO)3 | 3.46 | PBE | Download |
| 186 | NH3OHSn(BrO)3 | 4.13 | PBE | Download |
| 187 | NH3OHSn(ClO)3 | 4.89 | PBE | Download |
| 188 | NH3OHSn(SCN)3 | 5.00 | PBE | Download |
| 189 | NH3OHSnF3 | 7.05 | PBE | Download |
| 190 | NH3OHPb(IO)3 | 3.40 | PBE | Download |
| 191 | NH3OHPb(BrO)3 | 4.05 | PBE | Download |
| 192 | NH3OHPb(ClO)3 | 4.80 | PBE | Download |
| 193 | NH3OHPb(SCN)3 | 4.71 | PBE | Download |
| 194 | NH3OHPbF3 | 7.22 | PBE | Download |
| 195 | NH3OHGe(IO)3 | 3.38 | PBE | Download |
| 196 | NH3OHGe(BrO)3 | 3.99 | PBE | Download |
| 197 | NH3OHGe(ClO)3 | 4.76 | PBE | Download |
| 198 | NH3OHGe(SCN)3 | 5.11 | PBE | Download |
| 199 | NH3OHGeF3 | 7.51 | PBE | Download |
| 200 | C3N2H5Zn(IO)3 | 2.60 | PBE | Download |