Formula Cu6I6Se18
Reduced formula CuISe3
Stoichiometry ABC3
Number of species 3
Number of atoms 30
Unique ID Cu6I6Se18
Unit cell volume [Å3] 848.171
Heat of formation [eV/atom] -0.108
Energy [eV] -96.856
Maximum force [eV/Å] 0.074
Maximum stress component [eV/Å3] 0.004
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.094 -4.096 -4.865 Yes
2 -7.094 -4.096 -4.865 Yes
3 -0.000 8.192 -4.865 Yes
Lengths [Å] 9.527 9.527 9.527
Angles [°] 96.249 96.249 96.249