| mode | a/Å | b/Å | c/Å3 | V/Å3 | △E(自由能)/eV |
| 构型1 (Pure ZnO) | 9.264 | 9.264 | 9.264 | 795.0 | -68712.35 |
| 构型2 (Fe-doped ZnO) | 9.244 | 9.244 | 9.319 | 796.4 | -67020.82 |
| 构型3 (Co-doped ZnO) | 9.267 | 9.267 | 9.265 | 795.8 | -67375.07 |
| 构型4 (Ni-doped ZnO) | 9.255 | 9.266 | 9.255 | 793.7 | -67996.90 |