| Formula | OZr2Br6 |
| Reduced formula | OZr2Br6 |
| Stoichiometry | AB2C6 |
| Number of species | 3 |
| Number of atoms | 9 |
| Unique ID | Zr2Br6O |
| Unit cell length [Å] | 6.738 |
| X | Zr |
| Y | Br |
| XY3 formula units | 2 |
| Adsorbate | O |
| Workfunction [V] | 5.539 |
| Adsorption energy [eV] | -1.798 |
| Coverage | 0.500 |
| Energy [eV] | -849.827 |
| Maximum force [eV/Å] | 0.010 |
| Maximum stress component [eV/Å3] | 0.001 |
| Total magnetic moment [μB] | 0.000 |