Formula P2Sc2Se6
Reduced formula PScSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 17
Unit cell volume [Å3] 204.452
name of the prototype BaNiO3
name of the system ScPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -43.145
PBE heat of formation [eV/atom] -0.269
Energy [eV] 304.901
Maximum force [eV/Å] 0.038
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.619 0.000 0.000 Yes
2 0.000 6.482 0.000 Yes
3 0.000 -3.241 5.614 Yes
Lengths [Å] 5.619 6.482 6.482
Angles [°] 120.000 90.000 90.000
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