1BaCl2-1-2-1_0_0_1--0.33_-0.67

Overview: Ba₂Cl₄ Stackings Band structure and DOS Miscellaneous

Layer group number	72
Bilayer ID	BaCl2-00a09165a480-2-1_0_0_1--0.33_-0.67
Slide Stability	Stable
Space group	P-3m1
Binding Energy (gs) [meV/Å²]	18.635
Distance [Å]	2.063
Space group number	164
Band gap (PBE)	5.611
Magnetic	No
Layer group	p-3m1
Number of layers	2
Monolayer ID	BaCl2-00a09165a480

Repeat: 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	26.538	No

Lengths [Å]	4.814	4.814	26.538
Angles [°]	90.000	90.000	120.000

AB2/1BaCl2-1/monolayer/stackings.png

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

Key values [eV]

Miscellaneous details
Unique ID	BaCl2-00a09165a480-2-1_0_0_1--0.33_-0.67
Number of atoms	6
Number of species	2
Formula	Ba₂Cl₄
Reduced formula	BaCl₂
Stoichiometry	AB₂
Unit cell area [Å²]	20.066
evac	3.460
folder	/home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaCl2/BaCl2-00a09165a480/BaCl2-2-1_0_0_1--0.33_-0.67
Monolayer ID	BaCl2-00a09165a480
Bilayer ID	BaCl2-00a09165a480-2-1_0_0_1--0.33_-0.67
Number of layers	2
Layer group number	72
Layer group	p-3m1
Space group number	164

Miscellaneous details
Space group	P-3m1
equivalent_atoms	[0 1 2 0 2 1]
has_inversion_symmetry	Yes
Magnetic	No
Band gap (PBE)	5.611
gap_pbe_dir	5.633
gap_pbe_nosoc	5.618
gap_pbe_dir_nosoc	5.642
dipz	-0.000
with_props	Yes
Slide Stability	Stable
Binding energy (zscan)	18.551
Binding Energy (gs) [meV/Å²]	18.635
Distance [Å]	2.063