| Formula | HHf3 |
| Reduced formula | HHf3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 18 |
| Unit cell area [Å2] | 8.695 |
| Surface Material | Hf |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.339 |
| Adsorption energy with PBE [eV] | 0.514 |
| Adsorption energy with RPBE [eV] | 0.591 |
| Adsorption energy with BEEF-vdW [eV] | 0.527 |
| Adsorption energy with vdW-DF2 [eV] | 0.478 |
| Adsorption energy with mBEEF [eV] | 0.415 |
| Adsorption energy with mBEEF-vdW [eV] | 0.414 |
| Adsorption energy with EXX [eV] | 0.417 |
| RPA correlation adsorption energy extrapolated [eV] | 0.203 |
| Energy [eV] | -23.334 |
| Maximum force [eV/Å] | 1.411 |
| Total magnetic moment [μB] | 0.000 |