Overview: Ba₂Br₄

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original24
Monolayer (C2DB)	1BaBr2-1

Stability
Slide stability	Unverified
Binding energy [meV/Å2]	9.174

Basic properties
Magnetic	No
Band gap [eV]	4.524

Repeat: 1234   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

Crystal structure

Symmetries
Layer group number	72
Layer group	p-3m1
Inversion symmetry	Yes

Structure data
Formula	Ba2Br4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	21.333
Thickness [Å]	9.065
Interlayer distance [Å]	2.838

All stackings

Stacking	Binding energy [meV/Å2]	Slide stability
1BaBr2-2-2-1_-1_1_0-0_0	4.336	Unverified
1BaBr2-2-2-1_0_0_1--0.67_-0.33	4.758	Unverified
1BaBr2-2-2-1_0_0_1-0_0	9.174	Unverified
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

Miscellaneous details
Unique ID	BaBr2-74dc20d8f1ff-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]	21.333
Layer group	p-3m1
Layer group number	72
Monolayer (C2DB)	1BaBr2-1
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff/BaBr2-2-1_0_0_1-0_0
Monolayer ID	BaBr2-74dc20d8f1ff
Bilayer ID	BaBr2-74dc20d8f1ff-2-1_0_0_1-0_0
Number of layers	2

Miscellaneous details
equivalent_atoms	[0 1 2 0 2 1]
Inversion symmetry	Yes
Magnetic	No
Band gap [eV]	4.524
gap_pbe_dir	4.525
gap_pbe_nosoc	4.624
gap_pbe_dir_nosoc	4.637
dipz	0.000
with_props	No
Slide stability	Unverified
Interlayer distance [Å]	2.838
Thickness [Å]	9.065
Binding energy [meV/Å2]	9.174
Structure origin	original24