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

Overview: Ba₂Br₄ Stackings Band structure and DOS Miscellaneous

Layer group number	72
Bilayer ID	BaBr2-74dc20d8f1ff-2-1_0_0_1--0.33_-0.67
Slide Stability	Stable
Space group	P-3m1
Binding Energy (gs) [meV/Å²]	13.050
Distance [Å]	2.522
Space group number	164
Band gap (PBE)	4.651
Magnetic	No
Layer group	p-3m1
Number of layers	2
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

Key values [eV]

Miscellaneous details
Unique ID	BaBr2-74dc20d8f1ff-2-1_0_0_1--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	3.526
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff/BaBr2-2-1_0_0_1--0.33_-0.67
Monolayer ID	BaBr2-74dc20d8f1ff
Bilayer ID	BaBr2-74dc20d8f1ff-2-1_0_0_1--0.33_-0.67
Number of layers	2
Layer group number	72
Layer group	p-3m1
Space group number	164

Miscellaneous details
Space group	P-3m1
equivalent_atoms	[0 1 2 0 2 1]
has_inversion_symmetry	Yes
Magnetic	No
Band gap (PBE)	4.651
gap_pbe_dir	4.658
gap_pbe_nosoc	4.755
gap_pbe_dir_nosoc	4.784
dipz	0.000
with_props	Yes
Slide Stability	Stable
Binding energy (zscan)	12.812
Binding Energy (gs) [meV/Å²]	13.050
Distance [Å]	2.522