Overview: Se₂Br₅

Structure info
Layer group	p6mm
Layer group number	77
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.062
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	9.299	0.000	0.000	Yes
2	-4.650	8.053	0.000	Yes
3	0.000	0.000	17.590	No

Lengths [Å]	9.299	9.299	17.590
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	77
Layer group	p6mm
Space group number (bulk in AA-stacking)	183
Space group (bulk in AA-stacking)	P6mm
Point group	6mm
Inversion symmetry	No

Structure data
Formula	Se2Br5
Stoichiometry	A2B5
Number of atoms	7
Unit cell area [Å2]	74.887
Thickness [Å]	2.592

Stability

Convex hull

Se2Br5 (1Se2Br5-1)
Heat of formation [eV/atom]	-0.06
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Se2Br5, (1Se2Br5-1)	-0.06 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Se2 (2Se-2)	0.29 eV/atom

Bulk crystals from OQMD123
Br8Se8	-0.10 eV/atom
Br4	0.00 eV/atom
Se3	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	11.57	11.46	0.00
yy	11.45	11.55	0.00
xy	0.00	0.00	-0.15

Stiffness tensor eigenvalues
Eigenvalue 0	-0.15 N/m
Eigenvalue 1	0.10 N/m
Eigenvalue 2	23.02 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.168

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Se	0.44
1	Se	0.44
2	Br	-0.21
3	Br	-0.21
4	Br	-0.21
5	Br	-0.12
6	Br	-0.12

Miscellaneous

Miscellaneous details
Unique ID	1Se2Br5-1
Number of atoms	7
Number of species	2
Formula	Se2Br5
Reduced formula	Se2Br5
Stoichiometry	A2B5
Unit cell area [Å2]	74.887
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B5/Se2Br5/Se2Br5-684d60e07872
Old uid	Se2Br5-17262fbb3c22
Space group (bulk in AA-stacking)	P6mm
Space group number (bulk in AA-stacking)	183
Point group	6mm
Inversion symmetry	No
Layer group number	77
Layer group	p6mm
2D Bravais type	Hexagonal (hp)
Thickness [Å]	2.592

Miscellaneous details
Structure origin	Wang23
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	1.243
Fermi level wrt. vacuum (PBE) [eV]	-5.168
minhessianeig	-0.000
Dynamically stable	No
Energy [eV]	-15.320
Magnetic	No
Total magnetic moment [μB]	0.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.062