1BaBr2-2-2-1_-1_1_0--0.33_-0.67

Overview: Ba₂Br₄ Stackings Band structure and DOS Miscellaneous

Binding Energy (gs) [meV/Å²]	11.266
Magnetic	No
Slide Stability	Stable
Space group	P3m1
Number of layers	2
Band gap (PBE)	4.529
Layer group	p3m1
Bilayer ID	BaBr2-74dc20d8f1ff-2-1_-1_1_0--0.33_-0.67
Distance [Å]	2.656
Layer group number	69
Space group number	156
Monolayer ID	BaBr2-74dc20d8f1ff

Repeat: Download: 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

Miscellaneous details
Unique ID	BaBr2-74dc20d8f1ff-2-1_-1_1_0--0.33_-0.67
Number of atoms	6
Number of species	2
Formula	Ba₂Br₄
Reduced formula	BaBr₂
Stoichiometry	AB₂
Unit cell area [Å²]	21.333
evac	3.518
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff/BaBr2-2-1_-1_1_0--0.33_-0.67
Monolayer ID	BaBr2-74dc20d8f1ff
Bilayer ID	BaBr2-74dc20d8f1ff-2-1_-1_1_0--0.33_-0.67
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)	4.529
gap_pbe_dir	4.536
gap_pbe_nosoc	4.635
gap_pbe_dir_nosoc	4.655
dipz	-0.026
with_props	Yes
Slide Stability	Stable
Binding energy (zscan)	11.027
Binding Energy (gs) [meV/Å²]	11.266
Distance [Å]	2.656

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