| Formula | HZr3 |
| Reduced formula | HZr3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 11 |
| Unit cell area [Å2] | 8.913 |
| Surface Material | Zr |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.388 |
| Adsorption energy with PBE [eV] | 0.558 |
| Adsorption energy with RPBE [eV] | 0.634 |
| Adsorption energy with BEEF-vdW [eV] | 0.578 |
| Adsorption energy with vdW-DF2 [eV] | 0.503 |
| Adsorption energy with mBEEF [eV] | 0.461 |
| Adsorption energy with mBEEF-vdW [eV] | 0.464 |
| Adsorption energy with EXX [eV] | 0.470 |
| RPA correlation adsorption energy extrapolated [eV] | 0.193 |
| Energy [eV] | -23.187 |
| Maximum force [eV/Å] | 1.268 |
| Total magnetic moment [μB] | 0.000 |