| Formula | Ba2Zr2Cu4S8 |
| Reduced formula | BaZrCu2S4 |
| Stoichiometry | ABC2D4 |
| Number of species | 4 |
| Number of atoms | 16 |
| Unique ID | 11 |
| Unit cell volume [Å3] | 357.851 |
| Energy per atom [meV] | 66.731 |
| Uncertainty of the total energy [meV] | 10.745 |
| Direct band gap (GLLB-SC) [eV] | 2.710 |
| Indirect band gap (GLLB-SC) [eV] | 2.500 |
| Prototype | Cu2ZnSiS4 |
| Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 | P1n1 |
| Short chemical formula | Cu2BaZrS4 |
| Total energy (mBEEF) [eV] | -1033.038 |
| Energy [eV] | 481.742 |
| Maximum force [eV/Å] | 0.017 |
| Maximum stress component [eV/Å3] | 0.001 |