Formula |
HCo3 |
Reduced formula |
HCo3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
7 |
Unit cell area [Å2] |
5.368 |
Surface Material |
Co |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
-0.033 |
Adsorption energy with PBE [eV] |
0.347 |
Adsorption energy with RPBE [eV] |
0.510 |
Adsorption energy with BEEF-vdW [eV] |
0.532 |
Adsorption energy with vdW-DF2 [eV] |
0.491 |
Adsorption energy with mBEEF [eV] |
0.366 |
Adsorption energy with mBEEF-vdW [eV] |
0.216 |
Adsorption energy with EXX [eV] |
2.519 |
RPA correlation adsorption energy extrapolated [eV] |
-1.886 |
Energy [eV] |
-26.402 |
Maximum force [eV/Å] |
0.042 |
Total magnetic moment [μB] |
4.556 |