Formula H2Ti2Cl6
Reduced formula HTiCl3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID Ti2Cl6H2
Unit cell length [Å] 5.726
X Ti
Y Cl
XY3 formula units 2
Adsorbate H
Workfunction [V] 6.052
Adsorption energy [eV] 2.145
Coverage 1.000
Energy [eV] -339.289
Maximum force [eV/Å] 0.033
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 19.496 0.000 0.000 No
2 0.000 19.893 0.000 No
3 0.000 0.000 5.726 Yes
Lengths [Å] 19.496 19.893 5.726
Angles [°] 90.000 90.000 90.000
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