| Formula | HZr4Br12 |
| Reduced formula | HZr4Br12 |
| Stoichiometry | AB4C12 |
| Number of species | 3 |
| Number of atoms | 17 |
| Unique ID | Zr4Br12H |
| Unit cell length [Å] | 12.626 |
| X | Zr |
| Y | Br |
| XY3 formula units | 4 |
| Adsorbate | H |
| Workfunction [V] | 4.930 |
| Adsorption energy [eV] | 0.138 |
| Coverage | 0.250 |
| Energy [eV] | -1661.671 |
| Maximum force [eV/Å] | 0.037 |
| Maximum stress component [eV/Å3] | 0.001 |
| Total magnetic moment [μB] | 0.000 |