Formula Ni2P2Se6
Reduced formula NiPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 10
Unit cell volume [Å3] 192.686
name of the prototype BaNiO3
name of the system NiPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -39.696
PBE heat of formation [eV/atom] 0.594
Energy [eV] 329.426
Maximum force [eV/Å] 0.001
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.955 0.000 0.000 Yes
2 0.000 6.113 0.000 Yes
3 0.000 -3.056 5.294 Yes
Lengths [Å] 5.955 6.113 6.113
Angles [°] 120.000 90.000 90.000
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