Formula |
HOs3 |
Reduced formula |
HOs3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
22 |
Unit cell area [Å2] |
6.462 |
Surface Material |
Os |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
-0.413 |
Adsorption energy with PBE [eV] |
-0.100 |
Adsorption energy with RPBE [eV] |
0.032 |
Adsorption energy with BEEF-vdW [eV] |
0.093 |
Adsorption energy with vdW-DF2 [eV] |
0.161 |
Adsorption energy with mBEEF [eV] |
-0.141 |
Adsorption energy with mBEEF-vdW [eV] |
-0.234 |
Adsorption energy with EXX [eV] |
0.039 |
RPA correlation adsorption energy extrapolated [eV] |
-0.144 |
Energy [eV] |
-34.474 |
Maximum force [eV/Å] |
1.307 |
Total magnetic moment [μB] |
0.000 |