Formula Na2P2Se6
Reduced formula NaPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 13
Unit cell volume [Å3] 231.124
name of the prototype BaNiO3
name of the system NaPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -36.023
PBE heat of formation [eV/atom] -0.245
Energy [eV] 284.708
Maximum force [eV/Å] 0.029
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.988 0.000 0.000 Yes
2 0.000 6.676 0.000 Yes
3 0.000 -3.338 5.781 Yes
Lengths [Å] 5.988 6.676 6.676
Angles [°] 120.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web