1BaBr2-1-2-1_0_0_1-0_0

Overview: Ba₂Br₄ Stackings Band structure and DOS Miscellaneous

Magnetic	No
Band gap (PBE)	3.952
Number of layers	2
Bilayer ID	BaBr2-1a59eff92917-2-1_0_0_1-0_0
Distance [Å]	3.933
Layer group	p-6m2
Space group number	187
Slide Stability	-
Binding Energy (gs) [meV/Å²]	4.798
Layer group number	78
Space group	P-6m2
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

Key values [eV]

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

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