Formula P2Rh2Se6
Reduced formula PRhSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 2
Unit cell volume [Å3] 196.415
name of the prototype BaNiO3
name of the system PRhSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -41.873
PBE heat of formation [eV/atom] 0.356
Energy [eV] 385.313
Maximum force [eV/Å] 0.024
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.222 0.000 0.000 Yes
2 0.000 6.590 0.000 Yes
3 0.000 -3.295 5.707 Yes
Lengths [Å] 5.222 6.590 6.590
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