Formula P2Rb2Se6
Reduced formula PRbSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 8
Unit cell volume [Å3] 270.098
name of the prototype BaNiO3
name of the system RbPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -36.553
PBE heat of formation [eV/atom] -0.360
Energy [eV] 363.622
Maximum force [eV/Å] 0.016
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.999 0.000 0.000 Yes
2 0.000 7.210 0.000 Yes
3 0.000 -3.605 6.244 Yes
Lengths [Å] 5.999 7.210 7.210
Angles [°] 120.000 90.000 90.000
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