Formula Nb6Br16
Reduced formula Nb3Br8
Stoichiometry A3B8
Number of species 2
Number of atoms 22
Unique ID Nb6Br16
Unit cell volume [Å3] 577.340
Heat of formation [eV/atom] -0.969
Energy [eV] -108.637
Maximum force [eV/Å] 0.177
Maximum stress component [eV/Å3] 0.004
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -3.561 6.167 0.000 Yes
2 7.121 0.000 0.000 Yes
3 -3.561 -2.056 -13.147 Yes
Lengths [Å] 7.121 7.121 13.775
Angles [°] 104.985 90.001 120.002
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