Formula Nb6Cl16
Reduced formula Nb3Cl8
Stoichiometry A3B8
Number of species 2
Number of atoms 22
Unique ID Nb6Cl16
Unit cell volume [Å3] 497.578
Heat of formation [eV/atom] -1.334
Energy [eV] -119.868
Maximum force [eV/Å] 0.317
Maximum stress component [eV/Å3] 0.001
Total magnetic moment [μB] 1.833
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.783 0.001 0.001 Yes
2 -3.391 5.873 0.000 Yes
3 0.002 0.001 12.491 Yes
Lengths [Å] 6.783 6.781 12.491
Angles [°] 90.000 89.982 119.994
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