Overview: BaCl₂

Layer group number	72
Space group	P-3m1
Energy above convex hull [eV/atom]	0.108
Space group number	164
Band gap (PBE)	5.619
Magnetic	No
Layer group	p-3m1
Number of layers	1
Dynamically stable	Yes

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.814	-0.000	0.000	Yes
2	-2.407	4.169	0.000	Yes
3	0.000	0.000	17.769	No

Lengths [Å]	4.814	4.814	17.769
Angles [°]	90.000	90.000	120.000

Stackings

Stacking	Binding energy [meV/Å2]	Slide Stability
1BaCl2-1-2-1_-1_1_0--0.33_-0.67	13.500	-
1BaCl2-1-2-1_0_0_1--0.33_-0.67	18.635	Stable

Miscellaneous

Miscellaneous details
Unique ID	BaCl2-00a09165a480
Number of atoms	3
Number of species	2
Formula	BaCl2
Reduced formula	BaCl2
Stoichiometry	AB2
Unit cell area [Å2]	20.066
evac	2.597
folder	/home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaCl2/BaCl2-00a09165a480
Monolayer ID	BaCl2-00a09165a480
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]	0.108
Dynamically stable	Yes
Band gap (PBE)	5.619
gap_pbe_dir	5.688
gap_pbe_nosoc	5.629
gap_pbe_dir_nosoc	5.714
dipz	-0.000