Formula HTi2Cl6
Reduced formula HTi2Cl6
Stoichiometry AB2C6
Number of species 3
Number of atoms 9
Unique ID Ti2Cl6H
Unit cell length [Å] 5.750
X Ti
Y Cl
XY3 formula units 2
Adsorbate H
Workfunction [V] 6.237
Adsorption energy [eV] 1.357
Coverage 0.500
Energy [eV] -338.207
Maximum force [eV/Å] 0.016
Maximum stress component [eV/Å3] 0.001
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 5.750 Yes
Lengths [Å] 19.496 19.893 5.750
Angles [°] 90.000 90.000 90.000
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