Layer group number 72
Space group number 164
Dynamically stable Yes
Layer group p-3m1
Energy above convex hull [eV/atom] 0.056
Number of layers 1
Space group P-3m1
Magnetic No
Band gap (PBE) 4.901
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.963 0.000 0.000 Yes
2 -2.482 4.298 0.000 Yes
3 0.000 0.000 18.114 No
Lengths [Å] 4.963 4.963 18.114
Angles [°] 90.000 90.000 120.000

AB2/1BaBr2-2/monolayer/stackings.png
Stacking Binding energy [meV/Å2] Slide Stability
1BaBr2-2-2-1_-1_1_0-0_0 4.336 -
1BaBr2-2-2-1_0_0_1--0.67_-0.33 4.758 -
1BaBr2-2-2-1_0_0_1-0_0 9.174 -
1BaBr2-2-2-1_-1_1_0--0.33_-0.67 11.266 Stable
1BaBr2-2-2-1_0_0_1--0.33_-0.67 13.050 Stable

Miscellaneous details
Unique ID BaBr2-74dc20d8f1ff
Number of atoms 3
Number of species 2
Formula BaBr2
Reduced formula BaBr2
Stoichiometry AB2
Unit cell area [Å2] 21.333
evac 2.660
folder /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff
Monolayer ID BaBr2-74dc20d8f1ff
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] 0.056
Dynamically stable Yes
Band gap (PBE) 4.901
gap_pbe_dir 4.919
gap_pbe_nosoc 4.986
gap_pbe_dir_nosoc 5.066
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