| Formula | HNi3 |
| Reduced formula | HNi3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 8 |
| Unit cell area [Å2] | 5.329 |
| Surface Material | Ni |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | -0.166 |
| Adsorption energy with PBE [eV] | 0.200 |
| Adsorption energy with RPBE [eV] | 0.360 |
| Adsorption energy with BEEF-vdW [eV] | 0.383 |
| Adsorption energy with vdW-DF2 [eV] | 0.365 |
| Adsorption energy with mBEEF [eV] | 0.464 |
| Adsorption energy with mBEEF-vdW [eV] | 0.433 |
| Adsorption energy with EXX [eV] | 1.325 |
| RPA correlation adsorption energy extrapolated [eV] | -0.894 |
| Energy [eV] | -23.732 |
| Maximum force [eV/Å] | 0.031 |
| Total magnetic moment [μB] | 1.229 |