Formula Al2P2Se6
Reduced formula AlPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 24
Unit cell volume [Å3] 198.883
name of the prototype BaNiO3
name of the system PAlSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -34.893
PBE heat of formation [eV/atom] 0.372
Energy [eV] 290.398
Maximum force [eV/Å] 0.017
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.039 0.000 0.000 Yes
2 0.000 6.751 0.000 Yes
3 0.000 -3.375 5.846 Yes
Lengths [Å] 5.039 6.751 6.751
Angles [°] 120.000 90.000 90.000
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