Overview: AlBr₂

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.541
Heat of formation [eV/atom]	-0.462
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.738	0.000	0.000	Yes
2	-1.869	3.238	0.000	Yes
3	0.000	0.000	18.881	No

Lengths [Å]	3.738	3.738	18.881
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Br2Al
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	12.103
Thickness [Å]	3.523

Stability

Convex hull

AlBr2 (1AlBr2-3)
Heat of formation [eV/atom]	-0.46
Energy above convex hull [eV/atom]	0.54

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	1AlBr2-3
Number of atoms	3
Number of species	2
Formula	Br2Al
Reduced formula	Br2Al
Stoichiometry	AB2
Unit cell area [Å2]	12.103
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AlBr2/AlBr2-2f6d85c7c1fe
Old uid	AlBr2-5894827c22e6
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187

Miscellaneous details
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.523
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-8.293
Energy above convex hull [eV/atom]	0.541
Heat of formation [eV/atom]	-0.462