Overview: BaBr₂

Magnetic	No
Band gap (PBE)	4.901
Dynamically stable	Yes
Number of layers	1
Energy above convex hull [eV/atom]	0.056
Layer group	p-3m1
Space group number	164
Layer group number	72
Space group	P-3m1

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	18.114	No

Lengths [Å]	4.963	4.963	18.114
Angles [°]	90.000	90.000	120.000

Stackings

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

Miscellaneous details
Unique ID	BaBr2-74dc20d8f1ff
Number of atoms	3
Number of species	2
Formula	BaBr2
Reduced formula	BaBr2
Stoichiometry	AB2
Unit cell area [Å2]	21.333
evac	2.660
folder	/home/niflheim2/cmr/WIP/stacking/tree-asbjorn/tree/AB2/BaBr2/BaBr2-74dc20d8f1ff
Monolayer ID	BaBr2-74dc20d8f1ff
Number of layers	1
Layer group number	72
Layer group	p-3m1

Miscellaneous details
Space group number	164
Space group	P-3m1
equivalent_atoms	[0 1 1]
has_inversion_symmetry	Yes
Magnetic	No
Energy above convex hull [eV/atom]	0.056
Dynamically stable	Yes
Band gap (PBE)	4.901
gap_pbe_dir	4.919
gap_pbe_nosoc	4.986
gap_pbe_dir_nosoc	5.066
dipz	-0.000