| Formula | HTa3 |
| Reduced formula | HTa3 |
| Stoichiometry | AB3 |
| Number of species | 2 |
| Number of atoms | 4 |
| Unique ID | 19 |
| Unit cell area [Å2] | 7.737 |
| Surface Material | Ta |
| Adsorbate | H |
| Reference molecule 1 | H2 |
| Adsorption energy with LDA [eV] | 0.332 |
| Adsorption energy with PBE [eV] | 0.573 |
| Adsorption energy with RPBE [eV] | 0.678 |
| Adsorption energy with BEEF-vdW [eV] | 0.632 |
| Adsorption energy with vdW-DF2 [eV] | 0.573 |
| Adsorption energy with mBEEF [eV] | 0.531 |
| Adsorption energy with mBEEF-vdW [eV] | 0.480 |
| Adsorption energy with EXX [eV] | 1.169 |
| RPA correlation adsorption energy extrapolated [eV] | -0.400 |
| Energy [eV] | -29.400 |
| Maximum force [eV/Å] | 1.048 |
| Total magnetic moment [μB] | 0.000 |