| Formula | HIr3 |
| Reduced formula | HIr3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 23 |
| Unit cell area [Å2] | 6.505 |
| Surface Material | Ir |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | -0.809 |
| Adsorption energy with PBE [eV] | -0.464 |
| Adsorption energy with RPBE [eV] | -0.321 |
| Adsorption energy with BEEF-vdW [eV] | -0.237 |
| Adsorption energy with vdW-DF2 [eV] | -0.162 |
| Adsorption energy with mBEEF [eV] | -0.547 |
| Adsorption energy with mBEEF-vdW [eV] | -0.644 |
| Adsorption energy with EXX [eV] | -0.759 |
| RPA correlation adsorption energy extrapolated [eV] | 0.311 |
| Energy [eV] | -30.073 |
| Maximum force [eV/Å] | 0.509 |
| Total magnetic moment [μB] | 0.000 |