| Formula | Zr6S4 |
| Reduced formula | Zr3S2 |
| Stoichiometry | A2B3 |
| Number of species | 2 |
| Number of atoms | 10 |
| Unique ID | S4Zr6 |
| Unit cell volume [Å3] | 199.352 |
| Heat of formation [eV/atom] | -1.218 |
| Energy [eV] | -72.912 |
| Maximum force [eV/Å] | 0.028 |
| Maximum stress component [eV/Å3] | 0.007 |