Formula Nb12Cl28
Reduced formula Nb3Cl7
Stoichiometry A3B7
Number of species 2
Number of atoms 40
Unique ID Nb12Cl28
Unit cell volume [Å3] 936.709
Heat of formation [eV/atom] -1.312
Energy [eV] -226.395
Maximum force [eV/Å] 0.225
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -6.213 0.000 6.787 Yes
2 -6.213 0.000 -6.787 Yes
3 0.000 -11.107 0.000 Yes
Lengths [Å] 9.201 9.201 11.107
Angles [°] 90.000 90.000 95.062
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