Formula Bi2P2Se6
Reduced formula BiPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 3
Unit cell volume [Å3] 219.118
name of the prototype BaNiO3
name of the system BiPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -39.827
PBE heat of formation [eV/atom] 0.066
Energy [eV] 563.765
Maximum force [eV/Å] 0.011
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.869 0.000 0.000 Yes
2 0.000 6.566 0.000 Yes
3 0.000 -3.283 5.686 Yes
Lengths [Å] 5.869 6.566 6.566
Angles [°] 120.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License