| Formula | Ba2Hf2Cu4S8 |
| Reduced formula | BaHfCu2S4 |
| Stoichiometry | ABC2D4 |
| Number of species | 4 |
| Number of atoms | 16 |
| Unique ID | 3 |
| Unit cell volume [Å3] | 360.681 |
| Energy per atom [meV] | 66.792 |
| Uncertainty of the total energy [meV] | 28.823 |
| Direct band gap (GLLB-SC) [eV] | 3.030 |
| Indirect band gap (GLLB-SC) [eV] | 2.630 |
| Prototype | Cu2ZnSiS4 |
| Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 | P1n1 |
| Short chemical formula | Cu2BaHfS4 |
| Total energy (mBEEF) [eV] | -1345.315 |
| Energy [eV] | 615.794 |
| Maximum force [eV/Å] | 0.008 |
| Maximum stress component [eV/Å3] | 0.000 |