Layer group number 72
Space group number 164
Dynamically stable Yes
Layer group p-3m1
Energy above convex hull [eV/atom] 0.108
Number of layers 1
Space group P-3m1
Magnetic No
Band gap (PBE) 5.619
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.814 -0.000 0.000 Yes
2 -2.407 4.169 0.000 Yes
3 0.000 0.000 17.769 No
Lengths [Å] 4.814 4.814 17.769
Angles [°] 90.000 90.000 120.000

AB2/1BaCl2-1/monolayer/stackings.png
Stacking Binding energy [meV/Å2] Slide Stability
1BaCl2-1-2-1_-1_1_0--0.33_-0.67 13.500 -
1BaCl2-1-2-1_0_0_1--0.33_-0.67 18.635 Stable

Miscellaneous details
Unique ID BaCl2-00a09165a480
Number of atoms 3
Number of species 2
Formula BaCl2
Reduced formula BaCl2
Stoichiometry AB2
Unit cell area [Å2] 20.066
evac 2.597
folder /home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaCl2/BaCl2-00a09165a480
Monolayer ID BaCl2-00a09165a480
Number of layers 1
Layer group number 72
Layer group p-3m1
Miscellaneous details
Space group number 164
Space group P-3m1
equivalent_atoms [0 1 1]
has_inversion_symmetry Yes
Magnetic No
Energy above convex hull [eV/atom] 0.108
Dynamically stable Yes
Band gap (PBE) 5.619
gap_pbe_dir 5.688
gap_pbe_nosoc 5.629
gap_pbe_dir_nosoc 5.714
dipz -0.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web