Layer group number 78
Space group number 187
Layer group p-6m2
Number of layers 2
Binding Energy (gs) [meV/Å2] 4.798
Space group P-6m2
Distance [Å] 3.933
Slide Stability -
Bilayer ID BaBr2-1a59eff92917-2-1_0_0_1-0_0
Magnetic No
Band gap (PBE) 3.952
Monolayer ID BaBr2-1a59eff92917
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.692 0.000 0.000 Yes
2 -2.346 4.064 0.000 Yes
3 0.000 0.000 28.349 No
Lengths [Å] 4.692 4.692 28.349
Angles [°] 90.000 90.000 120.000

AB2/1BaBr2-1/monolayer/stackings.png
Stacking Binding energy [meV/Å2] Slide Stability
1BaBr2-1-2-1_0_0_1-0_0 4.798 -
1BaBr2-1-2--1_0_0_-1-Iz-0.33_-0.33 4.823 -
1BaBr2-1-2--1_0_0_-1-Iz-0_0 9.291 Stable
1BaBr2-1-2-1_0_0_1--0.67_-0.33 9.879 Stable
1BaBr2-1-2--1_0_0_-1-Iz--0.33_-0.67 10.418 Stable

DOS BZ

Miscellaneous details
Unique ID BaBr2-1a59eff92917-2-1_0_0_1-0_0
Number of atoms 6
Number of species 2
Formula Ba2Br4
Reduced formula BaBr2
Stoichiometry AB2
Unit cell area [Å2] 19.068
evac 3.981
folder /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917/BaBr2-2-1_0_0_1-0_0
Monolayer ID BaBr2-1a59eff92917
Bilayer ID BaBr2-1a59eff92917-2-1_0_0_1-0_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) 3.952
gap_pbe_dir 3.977
gap_pbe_nosoc 3.998
gap_pbe_dir_nosoc 4.026
dipz 0.000
with_props No
Slide Stability -
Binding energy (zscan) 4.860
Binding Energy (gs) [meV/Å2] 4.798
Distance [Å] 3.933