Formula |
HPd3 |
Reduced formula |
HPd3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
16 |
Unit cell area [Å2] |
6.766 |
Surface Material |
Pd |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
-0.444 |
Adsorption energy with PBE [eV] |
-0.044 |
Adsorption energy with RPBE [eV] |
0.125 |
Adsorption energy with BEEF-vdW [eV] |
0.229 |
Adsorption energy with vdW-DF2 [eV] |
0.226 |
Adsorption energy with mBEEF [eV] |
-0.063 |
Adsorption energy with mBEEF-vdW [eV] |
-0.171 |
Adsorption energy with EXX [eV] |
-0.306 |
RPA correlation adsorption energy extrapolated [eV] |
0.230 |
Energy [eV] |
-13.849 |
Maximum force [eV/Å] |
0.259 |
Total magnetic moment [μB] |
0.000 |