Host properties
Host chemical formula WTe2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -175.253
Structural properties
Impurity species Mg
Impurity type interstitial
Depth parameter 0.001
Extension factor 1.356
Defect setup position int2
Electronic properties
Magnetic moment 0
Total energy [eV] -171.473
Formation energy [eV] 5.283
Dopant chemical potential [eV] -1.503
Total energy convergence [eV] 0.177
  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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