Formula HOs3
Reduced formula HOs3
Stoichiometry AB3
Number of species 2
Number of atoms 4
Unique ID 22
Unit cell area [Å2] 6.462
Surface Material Os
Adsorbate H
Reference molecule 1 H2
Adsorption energy with LDA [eV] -0.413
Adsorption energy with PBE [eV] -0.100
Adsorption energy with RPBE [eV] 0.032
Adsorption energy with BEEF-vdW [eV] 0.093
Adsorption energy with vdW-DF2 [eV] 0.161
Adsorption energy with mBEEF [eV] -0.141
Adsorption energy with mBEEF-vdW [eV] -0.234
Adsorption energy with EXX [eV] 0.039
RPA correlation adsorption energy extrapolated [eV] -0.144
Energy [eV] -34.474
Maximum force [eV/Å] 1.307
Total magnetic moment [μB] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.732 0.000 0.000 Yes
2 1.366 2.366 0.000 Yes
3 0.000 0.000 14.461 No
Lengths [Å] 2.732 2.732 14.461
Angles [°] 90.000 90.000 60.000
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