Formula HZr8Br24
Reduced formula HZr8Br24
Stoichiometry AB8C24
Number of species 3
Number of atoms 33
Unique ID Zr8Br24H
Unit cell length [Å] 24.936
X Zr
Y Br
XY3 formula units 8
Adsorbate H
Workfunction [V] 4.558
Adsorption energy [eV] 0.008
Coverage 0.125
Energy [eV] -3319.594
Maximum force [eV/Å] 0.041
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 20.048 0.000 0.000 No
2 0.000 20.399 0.000 No
3 0.000 0.000 24.936 Yes
Lengths [Å] 20.048 20.399 24.936
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