Overview: BaBr₂

Magnetic	No
Band gap (PBE)	4.156
Dynamically stable	Yes
Number of layers	1
Energy above convex hull [eV/atom]	0.167
Layer group	p-6m2
Space group number	187
Layer group number	78
Space group	P-6m2

Repeat: 1234   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	18.674	No

Lengths [Å]	4.692	4.692	18.674
Angles [°]	90.000	90.000	120.000

Stackings

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

Miscellaneous details
Unique ID	BaBr2-1a59eff92917
Number of atoms	3
Number of species	2
Formula	BaBr2
Reduced formula	BaBr2
Stoichiometry	AB2
Unit cell area [Å2]	19.068
evac	3.017
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-1a59eff92917
Monolayer ID	BaBr2-1a59eff92917
Number of layers	1
Layer group number	78
Layer group	p-6m2

Miscellaneous details
Space group number	187
Space group	P-6m2
equivalent_atoms	[0 1 1]
has_inversion_symmetry	No
Magnetic	No
Energy above convex hull [eV/atom]	0.167
Dynamically stable	Yes
Band gap (PBE)	4.156
gap_pbe_dir	4.209
gap_pbe_nosoc	4.213
gap_pbe_dir_nosoc	4.267
dipz	0.000