Overview: Al₂Br₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.335
Heat of formation [eV/atom]	-0.418
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.606	-0.000	0.000	Yes
2	-1.803	3.121	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	3.606	3.604	18.856
Angles [°]	90.000	90.000	120.016

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Br2Al2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	11.254
Thickness [Å]	5.317

Stability

Convex hull

Al2Br2 (2AlBr-1)
Heat of formation [eV/atom]	-0.42
Energy above convex hull [eV/atom]	0.33

Monolayers from C2DB
Al2Br6 (2AlBr3-1)	-1.12 eV/atom
Al2Br6 (2AlBr3-2)	-1.04 eV/atom
Al2Br6 (2AlBr3-3)	-0.93 eV/atom
Al2Br4 (2AlBr2-1)	-0.74 eV/atom
AlBr2 (1AlBr2-1)	-0.64 eV/atom
AlBr2 (1AlBr2-2)	-0.59 eV/atom
AlBr2 (1AlBr2-3)	-0.46 eV/atom
Al2Br2, (2AlBr-1)	-0.42 eV/atom
Al2Br2 (2AlBr-2)	-0.04 eV/atom

Bulk crystals from OQMD123
Al4Br12	-1.13 eV/atom
Al	0.00 eV/atom
Br4	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2AlBr-1
Number of atoms	4
Number of species	2
Formula	Br2Al2
Reduced formula	BrAl
Stoichiometry	AB
Unit cell area [Å2]	11.254
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AlBr/Al2Br2-0aef69152944
Old uid	Al2Br2-694bfebda33a
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	5.317
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-12.317
Energy above convex hull [eV/atom]	0.335
Heat of formation [eV/atom]	-0.418