Formula HTi4Cl12
Reduced formula HTi4Cl12
Stoichiometry AB4C12
Number of species 3
Number of atoms 17
Unique ID Ti4Cl12H
Unit cell length [Å] 11.501
X Ti
Y Cl
XY3 formula units 4
Adsorbate H
Workfunction [V] 5.723
Adsorption energy [eV] 1.063
Coverage 0.250
Energy [eV] -674.050
Maximum force [eV/Å] 0.027
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 11.501 Yes
Lengths [Å] 19.496 19.893 11.501
Angles [°] 90.000 90.000 90.000
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