Layer group number 78
Space group number 187
Dynamically stable Yes
Layer group p-6m2
Energy above convex hull [eV/atom] 0.167
Number of layers 1
Space group P-6m2
Magnetic No
Band gap (PBE) 4.156
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 18.674 No
Lengths [Å] 4.692 4.692 18.674
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

Miscellaneous details
Unique ID BaBr2-1a59eff92917
Number of atoms 3
Number of species 2
Formula BaBr2
Reduced formula BaBr2
Stoichiometry AB2
Unit cell area [Å2] 19.068
evac 3.017
folder /home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917
Monolayer ID BaBr2-1a59eff92917
Number of layers 1
Layer group number 78
Layer group p-6m2
Miscellaneous details
Space group number 187
Space group P-6m2
equivalent_atoms [0 1 1]
has_inversion_symmetry No
Magnetic No
Energy above convex hull [eV/atom] 0.167
Dynamically stable Yes
Band gap (PBE) 4.156
gap_pbe_dir 4.209
gap_pbe_nosoc 4.213
gap_pbe_dir_nosoc 4.267
dipz 0.000
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