Formula Cu2P2Se6
Reduced formula CuPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 7
Unit cell volume [Å3] 183.142
name of the prototype BaNiO3
name of the system PCuSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -34.011
PBE heat of formation [eV/atom] 0.448
Energy [eV] 337.807
Maximum force [eV/Å] 0.002
Maximum stress component [eV/Å3] 0.002
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.355 0.000 0.000 Yes
2 0.000 6.968 0.000 Yes
3 0.000 -3.484 6.035 Yes
Lengths [Å] 4.355 6.968 6.968
Angles [°] 120.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License