Formula Nb21S8
Reduced formula Nb21S8
Stoichiometry A8B21
Number of species 2
Number of atoms 29
Unique ID S8Nb21
Unit cell volume [Å3] 483.037
Heat of formation [eV/atom] -0.614
Energy [eV] -267.283
Maximum force [eV/Å] 0.150
Maximum stress component [eV/Å3] 0.015
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 0.000 0.000 3.377 Yes
2 -8.457 8.457 1.688 Yes
3 -8.457 -8.457 -1.688 Yes
Lengths [Å] 3.377 12.079 12.079
Angles [°] 91.119 98.035 81.965