| Formula | HFe3 |
| Reduced formula | HFe3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 6 |
| Unit cell area [Å2] | 5.756 |
| Surface Material | Fe |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.068 |
| Adsorption energy with PBE [eV] | 0.373 |
| Adsorption energy with RPBE [eV] | 0.521 |
| Adsorption energy with BEEF-vdW [eV] | 0.537 |
| Adsorption energy with vdW-DF2 [eV] | 0.411 |
| Adsorption energy with mBEEF [eV] | 0.465 |
| Adsorption energy with mBEEF-vdW [eV] | 0.381 |
| Adsorption energy with EXX [eV] | 3.414 |
| RPA correlation adsorption energy extrapolated [eV] | -2.686 |
| Energy [eV] | -28.097 |
| Maximum force [eV/Å] | 0.034 |
| Total magnetic moment [μB] | 7.399 |