Formula Ta6S18
Reduced formula TaS3
Stoichiometry AB3
Number of species 2
Number of atoms 24
Unique ID Ta6S18
Unit cell volume [Å3] 465.142
Heat of formation [eV/atom] -0.840
Energy [eV] -152.475
Maximum force [eV/Å] 0.138
Maximum stress component [eV/Å3] 0.006
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 9.827 0.000 0.078 Yes
2 0.000 3.360 0.000 Yes
3 -5.152 0.000 14.046 Yes
Lengths [Å] 9.827 3.360 14.961
Angles [°] 90.000 109.692 90.000
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