Layer group number 78
Space group number 187
Layer group p-6m2
Number of layers 2
Binding Energy (gs) [meV/Å2] 4.336
Space group P-6m2
Distance [Å] 3.965
Slide Stability -
Bilayer ID BaBr2-74dc20d8f1ff-2-1_-1_1_0-0_0
Magnetic No
Band gap (PBE) 4.567
Monolayer ID BaBr2-74dc20d8f1ff
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 27.227 No
Lengths [Å] 4.963 4.963 27.227
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

DOS BZ

Miscellaneous details
Unique ID BaBr2-74dc20d8f1ff-2-1_-1_1_0-0_0
Number of atoms 6
Number of species 2
Formula Ba2Br4
Reduced formula BaBr2
Stoichiometry AB2
Unit cell area [Å2] 21.333
evac 3.546
folder /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff/BaBr2-2-1_-1_1_0-0_0
Monolayer ID BaBr2-74dc20d8f1ff
Bilayer ID BaBr2-74dc20d8f1ff-2-1_-1_1_0-0_0
Number of layers 2
Layer group number 78
Layer group p-6m2
Space group number 187
Miscellaneous details
Space group P-6m2
equivalent_atoms [0 1 2 0 2 1]
has_inversion_symmetry No
Magnetic No
Band gap (PBE) 4.567
gap_pbe_dir 4.581
gap_pbe_nosoc 4.639
gap_pbe_dir_nosoc 4.684
dipz 0.000
with_props No
Slide Stability -
Binding energy (zscan) 4.413
Binding Energy (gs) [meV/Å2] 4.336
Distance [Å] 3.965