Formula Au2P2Se6
Reduced formula AuPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 23
Unit cell volume [Å3] 201.220
name of the prototype BaNiO3
name of the system AuPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -33.784
PBE heat of formation [eV/atom] 0.361
Energy [eV] 546.552
Maximum force [eV/Å] 0.027
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.965 0.000 0.000 Yes
2 0.000 6.241 0.000 Yes
3 0.000 -3.121 5.405 Yes
Lengths [Å] 5.965 6.241 6.241
Angles [°] 120.000 90.000 90.000
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