Formula B2P2Se6
Reduced formula BPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 1
Unit cell volume [Å3] 198.872
name of the prototype BaNiO3
name of the system BPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -34.426
PBE heat of formation [eV/atom] 1.012
Energy [eV] 271.572
Maximum force [eV/Å] 0.014
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.876 0.000 0.000 Yes
2 0.000 6.251 0.000 Yes
3 0.000 -3.126 5.414 Yes
Lengths [Å] 5.876 6.251 6.251
Angles [°] 120.000 90.000 90.000
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