| Formula | HNb3 |
| Reduced formula | HNb3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 12 |
| Unit cell area [Å2] | 7.752 |
| Surface Material | Nb |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.269 |
| Adsorption energy with PBE [eV] | 0.497 |
| Adsorption energy with RPBE [eV] | 0.598 |
| Adsorption energy with BEEF-vdW [eV] | 0.558 |
| Adsorption energy with vdW-DF2 [eV] | 0.507 |
| Adsorption energy with mBEEF [eV] | 0.442 |
| Adsorption energy with mBEEF-vdW [eV] | 0.403 |
| Adsorption energy with EXX [eV] | 0.775 |
| RPA correlation adsorption energy extrapolated [eV] | -0.114 |
| Energy [eV] | -30.904 |
| Maximum force [eV/Å] | 0.756 |
| Total magnetic moment [μB] | 0.000 |