1BaI2-1-2-1_-1_1_0-0_0

Overview: Ba₂I₄ Stackings Band structure and DOS Miscellaneous

Magnetic	No
Band gap (PBE)	3.697
Number of layers	2
Bilayer ID	BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Distance [Å]	4.284
Layer group	p-6m2
Space group number	187
Slide Stability	-
Binding Energy (gs) [meV/Å²]	4.304
Layer group number	78
Space group	P-6m2
Monolayer ID	BaI2-080cc67ae6c9

Repeat: 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	28.144	No

Lengths [Å]	5.192	5.192	28.144
Angles [°]	90.000	90.000	120.000

AB2/1BaI2-1/monolayer/stackings.png

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

Key values [eV]

Miscellaneous details
Unique ID	BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Number of atoms	6
Number of species	2
Formula	Ba₂I₄
Reduced formula	BaI₂
Stoichiometry	AB₂
Unit cell area [Å²]	23.344
evac	3.891
folder	/home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2/BaI2/BaI2-080cc67ae6c9/BaI2-2-1_-1_1_0-0_0
Monolayer ID	BaI2-080cc67ae6c9
Bilayer ID	BaI2-080cc67ae6c9-2-1_-1_1_0-0_0
Number of layers	2
Layer group number	78
Layer group	p-6m2
Space group number	187

Miscellaneous details
Space group	P-6m2
equivalent_atoms	[0 1 2 0 2 1]
has_inversion_symmetry	No
Magnetic	No
Band gap (PBE)	3.697
gap_pbe_dir	3.912
gap_pbe_nosoc	3.943
gap_pbe_dir_nosoc	4.129
dipz	-0.000
with_props	No
Slide Stability	-
Binding energy (zscan)	4.283
Binding Energy (gs) [meV/Å²]	4.304
Distance [Å]	4.284

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