Formula Se12Zr24
Reduced formula SeZr2
Stoichiometry AB2
Number of species 2
Number of atoms 36
Unique ID Se12Zr24
Unit cell volume [Å3] 732.581
Heat of formation [eV/atom] -0.956
Energy [eV] -253.887
Maximum force [eV/Å] 0.044
Maximum stress component [eV/Å3] 0.004
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.707 0.000 0.000 Yes
2 0.000 15.876 0.000 Yes
3 0.000 0.000 3.631 Yes
Lengths [Å] 12.707 15.876 3.631
Angles [°] 90.000 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