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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.942 0.000 0.000 Yes
2 1.471 2.548 0.000 Yes
3 0.000 0.000 14.805 No
Lengths [Å] 2.942 2.942 14.805
Angles [°] 90.000 90.000 60.000
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