Formula HTi8Cl24
Reduced formula HTi8Cl24
Stoichiometry AB8C24
Number of species 3
Number of atoms 33
Unique ID Ti8Cl24H
Unit cell length [Å] 22.906
X Ti
Y Cl
XY3 formula units 8
Adsorbate H
Workfunction [V] 5.449
Adsorption energy [eV] 0.985
Coverage 0.125
Energy [eV] -1345.226
Maximum force [eV/Å] 0.034
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 22.906 Yes
Lengths [Å] 19.496 19.893 22.906
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License