Formula |
HSc3 |
Reduced formula |
HSc3 |
Stoichiometry |
AB3 |
Number of species |
2 |
Number of atoms |
4 |
Unique ID |
1 |
Unit cell area [Å2] |
9.238 |
Surface Material |
Sc |
Adsorbate |
H |
Reference molecule 1 |
H2 |
Adsorption energy with LDA [eV] |
0.369 |
Adsorption energy with PBE [eV] |
0.506 |
Adsorption energy with RPBE [eV] |
0.569 |
Adsorption energy with BEEF-vdW [eV] |
0.536 |
Adsorption energy with vdW-DF2 [eV] |
0.367 |
Adsorption energy with mBEEF [eV] |
0.376 |
Adsorption energy with mBEEF-vdW [eV] |
0.416 |
Adsorption energy with EXX [eV] |
0.251 |
RPA correlation adsorption energy extrapolated [eV] |
0.386 |
Energy [eV] |
-15.328 |
Maximum force [eV/Å] |
0.285 |
Total magnetic moment [μB] |
0.000 |