Formula P2V2Se6
Reduced formula PVSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 9
Unit cell volume [Å3] 191.111
name of the prototype BaNiO3
name of the system PVSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -45.880
PBE heat of formation [eV/atom] 0.231
Energy [eV] 307.610
Maximum force [eV/Å] 0.011
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.898 0.000 0.000 Yes
2 0.000 6.712 0.000 Yes
3 0.000 -3.356 5.813 Yes
Lengths [Å] 4.898 6.712 6.712
Angles [°] 120.000 90.000 90.000
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