1BaBr2-1-2-1_0_0_1--0.67_-0.33

Overview: Ba₂Br₄ Stackings Band structure and DOS Miscellaneous

Binding Energy (gs) [meV/Å²]	9.879
Magnetic	No
Slide Stability	Stable
Space group	P3m1
Number of layers	2
Band gap (PBE)	3.867
Layer group	p3m1
Bilayer ID	BaBr2-1a59eff92917-2-1_0_0_1--0.67_-0.33
Distance [Å]	2.890
Layer group number	69
Space group number	156
Monolayer ID	BaBr2-1a59eff92917

Repeat: Download: 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

Miscellaneous details
Unique ID	BaBr2-1a59eff92917-2-1_0_0_1--0.67_-0.33
Number of atoms	6
Number of species	2
Formula	Ba₂Br₄
Reduced formula	BaBr₂
Stoichiometry	AB₂
Unit cell area [Å²]	19.068
evac	3.976
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917/BaBr2-2-1_0_0_1--0.67_-0.33
Monolayer ID	BaBr2-1a59eff92917
Bilayer ID	BaBr2-1a59eff92917-2-1_0_0_1--0.67_-0.33
Number of layers	2
Layer group number	69
Layer group	p3m1
Space group number	156

Miscellaneous details
Space group	P3m1
equivalent_atoms	[0 1 2 3 4 5]
has_inversion_symmetry	No
Magnetic	No
Band gap (PBE)	3.867
gap_pbe_dir	3.883
gap_pbe_nosoc	3.916
gap_pbe_dir_nosoc	3.934
dipz	0.009
with_props	Yes
Slide Stability	Stable
Binding energy (zscan)	9.588
Binding Energy (gs) [meV/Å²]	9.879
Distance [Å]	2.890

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