Overview: Ag₃Br₃

Structure info
Layer group	p-62m
Layer group number	79
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.044
Heat of formation [eV/atom]	-0.303
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.169

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.715	0.000	0.000	Yes
2	-3.857	6.681	0.000	Yes
3	0.000	0.000	15.003	No

Lengths [Å]	7.715	7.715	15.003
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	79
Layer group	p-62m
Space group number (bulk in AA-stacking)	189
Space group (bulk in AA-stacking)	P-62m
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Ag3Br3
Stoichiometry	AB
Number of atoms	6
Unit cell area [Å2]	51.546
Thickness [Å]	0.002

Stability

Convex hull

Ag3Br3 (3AgBr-4)
Heat of formation [eV/atom]	-0.30
Energy above convex hull [eV/atom]	0.04

Monolayers from C2DB
Ag4Br4 (4AgBr-1)	-0.35 eV/atom
Ag4Br4 (4AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-3)	-0.33 eV/atom
Ag2Br2 (2AgBr-3)	-0.33 eV/atom
Ag5Br5 (5AgBr-1)	-0.33 eV/atom
Ag6Br6 (6AgBr-4)	-0.32 eV/atom
Ag8Br8 (8AgBr-1)	-0.32 eV/atom
Ag12Br12 (12AgBr-1)	-0.32 eV/atom
Ag3Br3 (3AgBr-1)	-0.32 eV/atom
Ag2Br2 (2AgBr-4)	-0.31 eV/atom
Ag3Br3 (3AgBr-2)	-0.31 eV/atom
Ag3Br3 (3AgBr-3)	-0.31 eV/atom
Ag2Br2 (2AgBr-5)	-0.30 eV/atom
Ag3Br3, (3AgBr-4)	-0.30 eV/atom
Ag8Br8 (8AgBr-2)	-0.30 eV/atom
Ag8Br8 (8AgBr-3)	-0.30 eV/atom
Ag6Br6 (6AgBr-5)	-0.30 eV/atom
AgBr (1AgBr-1)	-0.30 eV/atom
Ag2Br2 (2AgBr-6)	-0.29 eV/atom
Ag2Br4 (2AgBr2-1)	-0.24 eV/atom
Ag4Br8 (4AgBr2-1)	-0.24 eV/atom
Ag6Br12 (6AgBr2-1)	-0.23 eV/atom
Ag2Br4 (2AgBr2-2)	-0.20 eV/atom
AgBr2 (1AgBr2-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-2)	-0.19 eV/atom
Ag4Br8 (4AgBr2-2)	-0.19 eV/atom
Ag2Br6 (2AgBr3-3)	-0.18 eV/atom
Ag4Br12 (4AgBr3-1)	-0.16 eV/atom
AgBr3 (1AgBr3-1)	-0.16 eV/atom
Ag2Br6 (2AgBr3-4)	-0.15 eV/atom
AgBr2 (1AgBr2-2)	-0.13 eV/atom
AgBr2 (1AgBr2-3)	-0.09 eV/atom
Ag2Br6 (2AgBr3-5)	-0.06 eV/atom
Ag2Br6 (2AgBr3-6)	0.01 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom

Bulk crystals from OQMD123
AgBr	-0.32 eV/atom
Ag4Br6	-0.28 eV/atom
Ag4	0.00 eV/atom
Br4	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.15

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	10.48	3.91	0.01
yy	4.76	9.87	0.01
xy	0.00	-0.00	5.83

Stiffness tensor eigenvalues
Eigenvalue 0	5.83 N/m
Eigenvalue 1	5.85 N/m
Eigenvalue 2	14.50 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.169
Direct band gap (PBE)	2.855
Valence band maximum wrt. vacuum (PBE)	-5.957
Conduction band minimum wrt. vacuum (PBE)	-3.788

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Br	-0.41
1	Br	-0.41
2	Br	-0.40
3	Ag	0.40
4	Ag	0.40
5	Ag	0.41

Miscellaneous

Miscellaneous details
Unique ID	3AgBr-4
Number of atoms	6
Number of species	2
Formula	Ag3Br3
Reduced formula	AgBr
Stoichiometry	AB
Unit cell area [Å2]	51.546
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag3Br3-52fa0bc52a76
Old uid	Ag3Br3-ef67c3cd7a69
Space group (bulk in AA-stacking)	P-62m
Space group number (bulk in AA-stacking)	189
Point group	-6m2
Inversion symmetry	No
Layer group number	79
Layer group	p-62m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	0.002
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	2.169
Direct band gap (PBE) [eV]	2.855
gap_dir_nosoc	2.873
Vacuum level [eV]	1.755
Fermi level wrt. vacuum (PBE) [eV]	-4.872
Valence band maximum wrt. vacuum (PBE) [eV]	-5.957
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.788
minhessianeig	-0.149
Dynamically stable	No
Energy [eV]	-15.093
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]	0.044
Heat of formation [eV/atom]	-0.303