Formula |
HCu3 |
Reduced formula |
HCu3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
9 |
Unit cell area [Å2] |
5.662 |
Surface Material |
Cu |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
0.421 |
Adsorption energy with PBE [eV] |
0.769 |
Adsorption energy with RPBE [eV] |
0.925 |
Adsorption energy with BEEF-vdW [eV] |
0.999 |
Adsorption energy with vdW-DF2 [eV] |
1.000 |
Adsorption energy with mBEEF [eV] |
0.833 |
Adsorption energy with mBEEF-vdW [eV] |
0.722 |
Adsorption energy with EXX [eV] |
1.735 |
RPA correlation adsorption energy extrapolated [eV] |
-1.006 |
Energy [eV] |
-12.733 |
Maximum force [eV/Å] |
0.150 |
Total magnetic moment [μB] |
0.000 |