| Formula | Mo2Zr2S8 |
| Reduced formula | MoZrS4 |
| Stoichiometry | ABC4 |
| Number of species | 3 |
| Number of atoms | 12 |
| Unique ID | 2MoZrS4-2-T1-1 |
| Unit cell area [Å2] | 41.034 |
| Prototype material | CdI2 |
| Number of alloy elements | 2 |
| Energy [eV] | -82.049 |
| Maximum force [eV/Å] | 0.004 |
| Maximum stress component [eV/Å3] | 0.000 |
| Total magnetic moment [μB] | 1.029 |