Overview: Ag₃Br₃

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.041
Heat of formation [eV/atom]	-0.307
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.723

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.019	0.000	0.000	Yes
2	0.000	4.017	0.000	Yes
3	0.000	0.000	21.226	No

Lengths [Å]	4.019	4.017	21.226
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	61
Layer group	p4/mmm
Space group number (bulk in AA-stacking)	123
Space group (bulk in AA-stacking)	P4/mmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Ag3Br3
Stoichiometry	AB
Number of atoms	6
Unit cell area [Å2]	16.147
Thickness [Å]	6.226

Stability

Convex hull

Ag3Br3 (3AgBr-3)
Heat of formation [eV/atom]	-0.31
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]

-1.04

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	54.37	36.00	-0.00
yy	36.42	53.94	-0.00
xy	0.00	-0.00	19.75

Stiffness tensor eigenvalues
Eigenvalue 0	17.94 N/m
Eigenvalue 1	19.75 N/m
Eigenvalue 2	90.36 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.723
Direct band gap (PBE)	2.284
Valence band maximum wrt. vacuum (PBE)	-5.282
Conduction band minimum wrt. vacuum (PBE)	-4.559

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Br	-0.48
1	Br	-0.48
2	Br	-0.45
3	Ag	0.47
4	Ag	0.47
5	Ag	0.46

Miscellaneous

Miscellaneous details
Unique ID	3AgBr-3
Number of atoms	6
Number of species	2
Formula	Ag3Br3
Reduced formula	AgBr
Stoichiometry	AB
Unit cell area [Å2]	16.147
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag3Br3-756b3468ea00
Old uid	Ag3Br3-46c69024e7a0
Space group (bulk in AA-stacking)	P4/mmm
Space group number (bulk in AA-stacking)	123
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	61
Layer group	p4/mmm
2D Bravais type	Square (tp)
Thickness [Å]	6.226
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	0.723
Direct band gap (PBE) [eV]	2.284
gap_dir_nosoc	2.333
Vacuum level [eV]	3.971
Fermi level wrt. vacuum (PBE) [eV]	-4.920
Valence band maximum wrt. vacuum (PBE) [eV]	-5.282
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.559
minhessianeig	-1.045
Dynamically stable	No
Energy [eV]	-15.113
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]	0.041
Heat of formation [eV/atom]	-0.307