Host properties
Host chemical formula WS2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -379.666
Structural properties
Impurity species H
Impurity type interstitial
Depth parameter 0.000
Extension factor 1.033
Defect setup position int0
Electronic properties
Magnetic moment 1
Total energy [eV] -380.972
Formation energy [eV] 2.090
Dopant chemical potential [eV] -3.395
Total energy convergence [eV] -0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.744 0.000 0.000 Yes
2 -6.372 11.036 0.000 Yes
3 0.000 0.000 18.146 No
Lengths [Å] 12.744 12.744 18.146
Angles [°] 90.000 90.000 120.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License