Formula HCo3
Reduced formula HCo3
Stoichiometry AB3
Number of species 2
Number of atoms 4
Unique ID 7
Unit cell area [Å2] 5.368
Surface Material Co
Adsorbate H
Reference molecule 1 H2
Adsorption energy with LDA [eV] -0.033
Adsorption energy with PBE [eV] 0.347
Adsorption energy with RPBE [eV] 0.510
Adsorption energy with BEEF-vdW [eV] 0.532
Adsorption energy with vdW-DF2 [eV] 0.491
Adsorption energy with mBEEF [eV] 0.366
Adsorption energy with mBEEF-vdW [eV] 0.216
Adsorption energy with EXX [eV] 2.519
RPA correlation adsorption energy extrapolated [eV] -1.886
Energy [eV] -26.402
Maximum force [eV/Å] 0.042
Total magnetic moment [μB] 4.556
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.490 0.000 0.000 Yes
2 1.245 2.156 0.000 Yes
3 0.000 0.000 14.066 No
Lengths [Å] 2.490 2.490 14.066
Angles [°] 90.000 90.000 60.000
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