Overview: Al₂Br₄

Structure info
Layer group	p2/m11
Layer group number	14
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.259
Heat of formation [eV/atom]	-0.745
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.800	0.052	0.000	Yes
2	-0.109	7.860	0.000	Yes
3	-0.000	-0.000	17.984	No

Lengths [Å]	3.800	7.860	17.984
Angles [°]	90.000	90.000	90.009

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	14
Layer group	p2/m11
Space group number (bulk in AA-stacking)	10
Space group (bulk in AA-stacking)	P2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Br4Al2
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	29.872
Thickness [Å]	2.984

Stability

Convex hull

Al2Br4 (2AlBr2-1)
Heat of formation [eV/atom]	-0.74
Energy above convex hull [eV/atom]	0.26

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	2AlBr2-1
Number of atoms	6
Number of species	2
Formula	Br4Al2
Reduced formula	Br2Al
Stoichiometry	AB2
Unit cell area [Å2]	29.872
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2/AlBr2/Al2Br4-e8d89de78d8b
Old uid	Al2Br4-f262059c01a9
Space group (bulk in AA-stacking)	P2/m
Space group number (bulk in AA-stacking)	10

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	14
Layer group	p2/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	2.984
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-18.282
Energy above convex hull [eV/atom]	0.259
Heat of formation [eV/atom]	-0.745