Formula Ga2P2Se6
Reduced formula GaPSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 18
Unit cell volume [Å3] 213.347
name of the prototype BaNiO3
name of the system GaPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -36.347
PBE heat of formation [eV/atom] 0.060
Energy [eV] 342.753
Maximum force [eV/Å] 0.000
Maximum stress component [eV/Å3] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.892 0.000 0.000 Yes
2 0.000 6.466 0.000 Yes
3 0.000 -3.233 5.600 Yes
Lengths [Å] 5.892 6.466 6.466
Angles [°] 120.000 90.000 90.000