Formula P2Ta2Se6
Reduced formula PTaSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 6
Unit cell volume [Å3] 254.389
name of the prototype BaNiO3
name of the system TaPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -49.659
PBE heat of formation [eV/atom] 0.111
Energy [eV] 499.558
Maximum force [eV/Å] 0.015
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.731 0.000 0.000 Yes
2 0.000 8.874 0.000 Yes
3 0.000 -4.437 7.685 Yes
Lengths [Å] 3.731 8.874 8.874
Angles [°] 120.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License