Overview: Ag₈Br₈

Structure info
Layer group	p11a
Layer group number	5
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.024
Heat of formation [eV/atom]	-0.323
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	2.006
Band gap (HSE06) [eV]	3.167

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	11.947	2.369	0.000	Yes
2	1.423	7.076	0.000	Yes
3	-0.000	0.000	19.600	No

Lengths [Å]	12.179	7.218	19.600
Angles [°]	90.000	90.000	67.413

Crystal structure

Symmetries
2D Bravais type	Oblique (mp)
Layer group number	5
Layer group	p11a
Space group number (bulk in AA-stacking)	7
Space group (bulk in AA-stacking)	Pc
Point group	m
Inversion symmetry	No

Structure data
Formula	Ag8Br8
Stoichiometry	AB
Number of atoms	16
Unit cell area [Å2]	81.163
Thickness [Å]	4.720

Stability

Convex hull

Ag8Br8 (8AgBr-1)
Heat of formation [eV/atom]	-0.32
Energy above convex hull [eV/atom]	0.02

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]

-0.01

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	8.60	2.95	1.93
yy	4.46	8.76	0.76
xy	1.45	1.63	2.28

Stiffness tensor eigenvalues
Eigenvalue 0	1.97 N/m
Eigenvalue 1	4.94 N/m
Eigenvalue 2	12.72 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.04	0.08	0.09
y	0.07	-0.06	0.04
z	0.00	-0.00	-0.00

cijclamped [e/Å]	xx	yy	xy
x	0.02	-0.02	-0.06
y	-0.04	-0.03	-0.02
z	0.00	-0.00	0.00

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	2.006
Direct band gap (PBE)	2.006
Valence band maximum wrt. vacuum (PBE)	-6.128
Conduction band minimum wrt. vacuum (PBE)	-4.121

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	3.167
Direct band gap (HSE06)	3.167
Valence band maximum wrt. vacuum (HSE06)	-7.100
Conduction band minimum wrt. vacuum (HSE06)	-3.933

Electronic properties

Born charges

ZAgij	ux	uy	uz
Px	1.37	0.06	0.09
Py	0.15	1.32	0.39
Pz	-0.01	0.10	0.25

ZAgij	ux	uy	uz
Px	1.37	0.06	-0.09
Py	0.15	1.32	-0.39
Pz	0.01	-0.10	0.25

ZAgij	ux	uy	uz
Px	1.23	0.11	-0.11
Py	0.08	0.91	-0.06
Pz	-0.05	-0.07	0.43

ZAgij	ux	uy	uz
Px	0.82	0.27	-0.22
Py	0.34	1.00	0.12
Pz	-0.13	0.03	0.39

ZBrij	ux	uy	uz
Px	-1.18	0.13	-0.03
Py	0.01	-0.70	0.01
Pz	0.04	-0.05	-0.37

ZBrij	ux	uy	uz
Px	-1.18	0.13	0.03
Py	0.01	-0.70	-0.01
Pz	-0.04	0.05	-0.37

ZBrij	ux	uy	uz
Px	-1.67	-0.20	0.14
Py	-0.23	-0.76	0.20
Pz	0.06	0.07	-0.33

ZBrij	ux	uy	uz
Px	-0.78	0.00	-0.17
Py	-0.09	-2.01	-0.17
Pz	-0.03	-0.04	-0.23

ZAgij	ux	uy	uz
Px	1.40	0.13	0.20
Py	0.08	1.15	-0.47
Pz	0.05	-0.11	0.25

ZAgij	ux	uy	uz
Px	1.40	0.13	-0.20
Py	0.08	1.15	0.47
Pz	-0.05	0.11	0.25

ZAgij	ux	uy	uz
Px	1.23	0.11	0.11
Py	0.08	0.91	0.06
Pz	0.05	0.07	0.43

ZAgij	ux	uy	uz
Px	0.82	0.27	0.22
Py	0.34	1.00	-0.12
Pz	0.13	-0.03	0.39

ZBrij	ux	uy	uz
Px	-1.18	-0.49	-0.07
Py	-0.33	-0.90	-0.13
Pz	0.05	-0.01	-0.39

ZBrij	ux	uy	uz
Px	-1.18	-0.49	0.07
Py	-0.33	-0.90	0.13
Pz	-0.05	0.01	-0.39

ZBrij	ux	uy	uz
Px	-1.67	-0.20	-0.14
Py	-0.23	-0.76	-0.20
Pz	-0.06	-0.07	-0.33

ZBrij	ux	uy	uz
Px	-0.78	0.00	0.17
Py	-0.09	-2.01	0.17
Pz	0.03	0.04	-0.23

Miscellaneous

Miscellaneous details
Unique ID	8AgBr-1
Number of atoms	16
Number of species	2
Formula	Ag8Br8
Reduced formula	AgBr
Stoichiometry	AB
Unit cell area [Å2]	81.163
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag8Br8-2f9fb5364fc4
Old uid	Ag8Br8-63ce5c508a05
Space group (bulk in AA-stacking)	Pc
Space group number (bulk in AA-stacking)	7
Point group	m
Inversion symmetry	No
Layer group number	5
Layer group	p11a
2D Bravais type	Oblique (mp)
Thickness [Å]	4.720
Structure origin	Wang23
Band gap (PBE) [eV]	2.006
Direct band gap (PBE) [eV]	2.006

Miscellaneous details
gap_dir_nosoc	2.028
Vacuum level [eV]	2.333
Fermi level wrt. vacuum (PBE) [eV]	-5.124
Valence band maximum wrt. vacuum (PBE) [eV]	-6.128
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.121
minhessianeig	-0.006
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.167
Direct band gap (HSE06) [eV]	3.167
Fermi level wrt. vacuum (HSE) [eV]	-5.516
Valence band maximum wrt. vacuum (HSE06) [eV]	-7.100
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.933
Energy [eV]	-40.565
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]	0.024
Heat of formation [eV/atom]	-0.323