| Formula | H2Zr2Br6 |
| Reduced formula | HZrBr3 |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | Zr2Br6H2 |
| Unit cell length [Å] | 6.551 |
| X | Zr |
| Y | Br |
| XY3 formula units | 2 |
| Adsorbate | H |
| Workfunction [V] | 5.878 |
| Adsorption energy [eV] | 0.658 |
| Coverage | 1.000 |
| Energy [eV] | -835.613 |
| Maximum force [eV/Å] | 0.009 |
| Maximum stress component [eV/Å3] | 0.001 |
| Total magnetic moment [μB] | 0.000 |