Formula Nb2P2Se6
Reduced formula NbPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 12
Unit cell volume [Å3] 215.644
name of the prototype BaNiO3
name of the system PNbSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -49.430
PBE heat of formation [eV/atom] 0.236
Energy [eV] 363.517
Maximum force [eV/Å] 0.000
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.968 0.000 0.000 Yes
2 0.000 6.459 0.000 Yes
3 0.000 -3.230 5.594 Yes
Lengths [Å] 5.968 6.459 6.459
Angles [°] 120.000 90.000 90.000
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