Formula P2Ru2Se6
Reduced formula PRuSe3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 21
Unit cell volume [Å3] 184.975
name of the prototype BaNiO3
name of the system RuPSe3
Space group P6_3/mmc (194)
PBE total energy [eV] -41.814
PBE heat of formation [eV/atom] 0.825
Energy [eV] 381.760
Maximum force [eV/Å] 0.041
Maximum stress component [eV/Å3] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.745 0.000 0.000 Yes
2 0.000 6.097 0.000 Yes
3 0.000 -3.049 5.280 Yes
Lengths [Å] 5.745 6.097 6.097
Angles [°] 120.000 90.000 90.000