Formula HTi8Br24
Reduced formula HTi8Br24
Stoichiometry AB8C24
Number of species 3
Number of atoms 33
Unique ID Ti8Br24H
Unit cell length [Å] 24.118
X Ti
Y Br
XY3 formula units 8
Adsorbate H
Workfunction [V] 5.276
Adsorption energy [eV] 0.726
Coverage 0.125
Energy [eV] -2780.347
Maximum force [eV/Å] 0.014
Total magnetic moment [μB] 0.947
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.470 0.000 0.000 No
2 0.000 20.399 0.000 No
3 0.000 0.000 24.118 Yes
Lengths [Å] 20.470 20.399 24.118
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web