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 |