Overview: Ag₂Br₆

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.189
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.229

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.226	-0.000	0.000	Yes
2	-0.000	8.572	0.000	Yes
3	-0.000	-0.000	18.730	No

Lengths [Å]	4.226	8.572	18.730
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ag2Br6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	36.227
Thickness [Å]	3.724

Stability

Convex hull

Ag2Br6 (2AgBr3-1)
Heat of formation [eV/atom]	-0.19
Energy above convex hull [eV/atom]	0.00

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]

-0.44

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	18.79	10.76	-0.00
yy	15.14	56.50	-0.00
xy	-0.00	-0.00	-5.49

Stiffness tensor eigenvalues
Eigenvalue 0	-5.49 N/m
Eigenvalue 1	14.87 N/m
Eigenvalue 2	60.41 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.229
Direct band gap (PBE)	0.229
Valence band maximum wrt. vacuum (PBE)	-6.079
Conduction band minimum wrt. vacuum (PBE)	-5.850

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.49
1	Ag	0.49
2	Br	-0.24
3	Br	-0.24
4	Br	-0.24
5	Br	-0.24
6	Br	-0.01
7	Br	-0.01

Miscellaneous

Miscellaneous details
Unique ID	2AgBr3-1
Number of atoms	8
Number of species	2
Formula	Ag2Br6
Reduced formula	AgBr3
Stoichiometry	AB3
Unit cell area [Å2]	36.227
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag2Br6-2f904dedae01
Old uid	Ag2Br6-3cdac48f2b33
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	3.724
Structure origin	Wang23

Miscellaneous details
Band gap (PBE) [eV]	0.229
Direct band gap (PBE) [eV]	0.229
gap_dir_nosoc	0.245
Vacuum level [eV]	2.831
Fermi level wrt. vacuum (PBE) [eV]	-5.964
Valence band maximum wrt. vacuum (PBE) [eV]	-6.079
Conduction band minimum wrt. vacuum (PBE) [eV]	-5.850
minhessianeig	-0.438
Dynamically stable	No
Energy [eV]	-16.699
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]	-0.189