Formula |
HAg3 |
Reduced formula |
HAg3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
17 |
Unit cell area [Å2] |
7.497 |
Surface Material |
Ag |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
0.679 |
Adsorption energy with PBE [eV] |
1.044 |
Adsorption energy with RPBE [eV] |
1.199 |
Adsorption energy with BEEF-vdW [eV] |
1.277 |
Adsorption energy with vdW-DF2 [eV] |
1.249 |
Adsorption energy with mBEEF [eV] |
1.122 |
Adsorption energy with mBEEF-vdW [eV] |
1.032 |
Adsorption energy with EXX [eV] |
2.297 |
RPA correlation adsorption energy extrapolated [eV] |
-1.164 |
Energy [eV] |
-10.149 |
Maximum force [eV/Å] |
0.186 |
Total magnetic moment [μB] |
0.000 |