Host properties
Host chemical formula NbSe2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -178.856
Structural properties
Impurity species Sn
Impurity type adsorbate
Depth parameter 2.216
Extension factor 1.019
Defect setup position ads1
Electronic properties
Magnetic moment 3
Total energy [eV] -184.278
Formation energy [eV] -1.575
Dopant chemical potential [eV] -3.846
Total energy convergence [eV] -0.465
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 10.415 0.000 0.000 Yes
2 -5.207 9.019 0.000 Yes
3 0.000 0.000 18.355 No
Lengths [Å] 10.415 10.415 18.355
Angles [°] 90.000 90.000 120.000
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