Formula Ag2P2Se6
Reduced formula AgPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 14
Unit cell volume [Å3] 207.042
name of the prototype BaNiO3
name of the system PAgSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -30.549
PBE heat of formation [eV/atom] 0.627
Energy [eV] 404.847
Maximum force [eV/Å] 0.008
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.773 0.000 0.000 Yes
2 0.000 7.077 0.000 Yes
3 0.000 -3.539 6.129 Yes
Lengths [Å] 4.773 7.077 7.077
Angles [°] 120.000 90.000 90.000
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