Overview: Ag₆Br₁₂

Structure info
Layer group	p1
Layer group number	1
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.008
Heat of formation [eV/atom]	-0.234
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.120
Band gap (HSE06) [eV]	0.429

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	11.143	-1.284	0.000	Yes
2	-6.619	8.292	0.000	Yes
3	-0.000	0.000	19.774	No

Lengths [Å]	11.217	10.610	19.774
Angles [°]	90.000	90.000	135.173

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	1
Layer group	p1
Space group number (bulk in AA-stacking)	1
Space group (bulk in AA-stacking)	P1
Point group	1
Inversion symmetry	No

Structure data
Formula	Ag6Br12
Stoichiometry	AB2
Number of atoms	18
Unit cell area [Å2]	83.901
Thickness [Å]	4.720

Stability

Convex hull

Ag6Br12 (6AgBr2-1)
Heat of formation [eV/atom]	-0.23
Energy above convex hull [eV/atom]	0.01

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]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	8.72	2.33	-2.35
yy	2.46	8.98	-1.48
xy	-1.72	-0.61	7.47

Stiffness tensor eigenvalues
Eigenvalue 0	5.79 N/m
Eigenvalue 1	7.19 N/m
Eigenvalue 2	12.18 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.05	-0.23	0.05
y	0.09	-0.12	-0.04
z	-0.01	0.01	0.00

cijclamped [e/Å]	xx	yy	xy
x	0.11	-0.06	-0.01
y	0.05	-0.03	-0.02
z	-0.00	0.00	0.00

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.120
Direct band gap (PBE)	0.146
Valence band maximum wrt. vacuum (PBE)	-6.329
Conduction band minimum wrt. vacuum (PBE)	-6.209

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.429
Direct band gap (HSE06)	0.436
Valence band maximum wrt. vacuum (HSE06)	-7.001
Conduction band minimum wrt. vacuum (HSE06)	-6.572

Electronic properties

Born charges

ZAgij	ux	uy	uz
Px	1.77	2.24	0.51
Py	0.95	1.65	0.72
Pz	0.05	0.03	0.13

ZAgij	ux	uy	uz
Px	1.07	-0.62	-0.21
Py	-0.16	1.44	0.34
Pz	-0.01	0.02	0.19

ZAgij	ux	uy	uz
Px	-0.21	0.09	-1.78
Py	0.44	0.59	0.80
Pz	-0.02	0.09	0.31

ZBrij	ux	uy	uz
Px	-0.60	-0.93	0.10
Py	-0.72	-3.54	0.05
Pz	0.01	-0.13	-0.09

ZBrij	ux	uy	uz
Px	-1.57	1.95	-0.39
Py	0.66	4.86	0.69
Pz	-0.27	0.06	-0.09

ZBrij	ux	uy	uz
Px	1.94	-0.91	0.98
Py	-1.27	-0.16	-0.12
Pz	0.09	-0.01	0.02

ZBrij	ux	uy	uz
Px	-0.30	-2.40	0.21
Py	0.38	-2.66	0.27
Pz	-0.06	-0.09	-0.12

ZBrij	ux	uy	uz
Px	1.50	-3.12	-0.21
Py	-1.56	-1.30	-0.19
Pz	0.17	0.08	-0.04

ZBrij	ux	uy	uz
Px	-1.13	0.75	1.99
Py	-0.45	-0.33	0.32
Pz	-0.13	-0.01	-0.11

ZAgij	ux	uy	uz
Px	-0.24	0.28	-0.98
Py	-0.16	1.44	-0.30
Pz	0.00	0.00	0.15

ZAgij	ux	uy	uz
Px	0.74	-0.28	-0.63
Py	-0.68	1.46	-0.46
Pz	0.03	0.06	0.23

ZAgij	ux	uy	uz
Px	1.39	0.52	0.13
Py	0.24	2.64	-0.01
Pz	-0.02	-0.06	0.19

ZBrij	ux	uy	uz
Px	-2.36	0.55	-1.41
Py	0.69	-0.85	0.76
Pz	-0.06	0.01	-0.14

ZBrij	ux	uy	uz
Px	-0.08	0.76	1.76
Py	0.87	-1.71	-1.45
Pz	0.08	-0.08	-0.27

ZBrij	ux	uy	uz
Px	-0.99	1.09	-1.03
Py	1.54	1.56	-0.58
Pz	-0.04	-0.09	-0.01

ZBrij	ux	uy	uz
Px	-1.33	-0.82	0.59
Py	-1.28	-2.34	-0.33
Pz	0.06	-0.02	-0.08

ZBrij	ux	uy	uz
Px	0.40	1.28	0.12
Py	0.37	-0.88	0.13
Pz	0.05	0.08	-0.19

ZBrij	ux	uy	uz
Px	0.02	-0.42	0.23
Py	0.15	-1.87	-0.64
Pz	0.06	0.07	-0.08

Miscellaneous

Miscellaneous details
Unique ID	6AgBr2-1
Number of atoms	18
Number of species	2
Formula	Ag6Br12
Reduced formula	AgBr2
Stoichiometry	AB2
Unit cell area [Å2]	83.901
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgBr2/Ag6Br12-eb1e6bc0ef41
Old uid	Ag6Br12-d1a8ace13c4b
Space group (bulk in AA-stacking)	P1
Space group number (bulk in AA-stacking)	1
Point group	1
Inversion symmetry	No
Layer group number	1
Layer group	p1
2D Bravais type	Oblique (mp)
Thickness [Å]	4.720
Structure origin	Wang23
Band gap (PBE) [eV]	0.120
Direct band gap (PBE) [eV]	0.146

Miscellaneous details
gap_dir_nosoc	0.156
Vacuum level [eV]	2.561
Fermi level wrt. vacuum (PBE) [eV]	-6.269
Valence band maximum wrt. vacuum (PBE) [eV]	-6.329
Conduction band minimum wrt. vacuum (PBE) [eV]	-6.209
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.429
Direct band gap (HSE06) [eV]	0.436
Fermi level wrt. vacuum (HSE) [eV]	-6.787
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.001
Conduction band minimum wrt. vacuum (HSE06) [eV]	-6.572
Energy [eV]	-40.261
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]	0.008
Heat of formation [eV/atom]	-0.234