Host properties
Host chemical formula WTe2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -175.253
Structural properties
Impurity species Hg
Impurity type adsorbate
Depth parameter 3.093
Extension factor 1.180
Defect setup position ads0
Electronic properties
Magnetic moment 0
Total energy [eV] -175.269
Formation energy [eV] 0.167
Dopant chemical potential [eV] -0.184
Total energy convergence [eV] -0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 10.650 0.000 0.000 Yes
2 -5.325 9.223 0.000 Yes
3 0.000 0.000 18.624 No
Lengths [Å] 10.650 10.650 18.624
Angles [°] 90.000 90.000 120.000
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