Overview: BaI₂

Magnetic	No
Band gap (PBE)	3.876
Dynamically stable	Yes
Number of layers	1
Energy above convex hull [eV/atom]	0.021
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	5.192	-0.000	0.000	Yes
2	-2.596	4.496	0.000	Yes
3	0.000	0.000	18.572	No

Lengths [Å]	5.192	5.192	18.572
Angles [°]	90.000	90.000	120.000

Stackings

Stacking	Binding energy [meV/Å2]	Slide Stability
1BaI2-1-2-1_-1_1_0-0_0	4.304	-
1BaI2-1-2-1_0_0_1--0.67_-0.33	4.336	-
1BaI2-1-2-1_0_0_1-0_0	8.621	Stable
1BaI2-1-2-1_-1_1_0--0.33_-0.67	9.179	Stable
1BaI2-1-2-1_0_0_1--0.33_-0.67	9.622	Stable

Miscellaneous

Miscellaneous details
Unique ID	BaI2-080cc67ae6c9
Number of atoms	3
Number of species	2
Formula	BaI2
Reduced formula	BaI2
Stoichiometry	AB2
Unit cell area [Å2]	23.344
evac	2.945
folder	/home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaI2/BaI2-080cc67ae6c9
Monolayer ID	BaI2-080cc67ae6c9
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]	0.021
Dynamically stable	Yes
Band gap (PBE)	3.876
gap_pbe_dir	4.080
gap_pbe_nosoc	4.165
gap_pbe_dir_nosoc	4.339
dipz	0.000