Overview: Al₂Br₂

Structure info
Layer group	p4/nmm
Layer group number	64
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.708
Heat of formation [eV/atom]	-0.044
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.977	0.000	0.000	Yes
2	0.000	5.977	0.000	Yes
3	0.000	0.000	18.422	No

Lengths [Å]	5.977	5.977	18.422
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	64
Layer group	p4/nmm
Space group number (bulk in AA-stacking)	129
Space group (bulk in AA-stacking)	P4/nmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Br2Al2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	35.723
Thickness [Å]	0.797

Stability

Convex hull

Al2Br2 (2AlBr-2)
Heat of formation [eV/atom]	-0.04
Energy above convex hull [eV/atom]	0.71

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-2
Number of atoms	4
Number of species	2
Formula	Br2Al2
Reduced formula	BrAl
Stoichiometry	AB
Unit cell area [Å2]	35.723
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AlBr/Al2Br2-d2aa32d94e92
Old uid	Al2Br2-f070be862604
Space group (bulk in AA-stacking)	P4/nmm
Space group number (bulk in AA-stacking)	129

Miscellaneous details
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	64
Layer group	p4/nmm
2D Bravais type	Square (tp)
Thickness [Å]	0.797
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-10.822
Energy above convex hull [eV/atom]	0.708
Heat of formation [eV/atom]	-0.044