| Formula | Mn2P2S6 |
| Reduced formula | MnPS3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | Mn2P2S6 |
| Unit cell volume [Å3] | 210.923 |
| Heat of formation [eV/atom] | -0.367 |
| Energy [eV] | -58.304 |
| Maximum force [eV/Å] | 0.160 |
| Maximum stress component [eV/Å3] | 0.008 |
| Total magnetic moment [μB] | 9.939 |