Overview: Ag₆I₆

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.026
Heat of formation [eV/atom]	-0.243
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.504
Band gap (HSE06) [eV]	2.496

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.902	0.000	0.000	Yes
2	-3.951	6.844	0.000	Yes
3	0.000	0.000	19.013	No

Lengths [Å]	7.902	7.902	19.013
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	69
Layer group	p3m1
Space group number (bulk in AA-stacking)	156
Space group (bulk in AA-stacking)	P3m1
Point group	3m
Inversion symmetry	No

Structure data
Formula	Ag6I6
Stoichiometry	AB
Number of atoms	12
Unit cell area [Å2]	54.081
Thickness [Å]	3.999

Stability

Convex hull

Ag6I6 (6AgI-1)
Heat of formation [eV/atom]	-0.24
Energy above convex hull [eV/atom]	0.03

Monolayers from C2DB
Ag2I2 (2AgI-1)	-0.26 eV/atom
Ag2I2 (2AgI-2)	-0.25 eV/atom
Ag6I6, (6AgI-1)	-0.24 eV/atom
Ag5I5 (5AgI-1)	-0.24 eV/atom
Ag6I6 (6AgI-2)	-0.23 eV/atom
Ag2I2 (2AgI-3)	-0.22 eV/atom
Ag6I6 (6AgI-3)	-0.22 eV/atom
Ag6I6 (6AgI-4)	-0.21 eV/atom
Ag3I3 (3AgI-1)	-0.21 eV/atom
Ag3I3 (3AgI-2)	-0.21 eV/atom
AgI (1AgI-1)	-0.20 eV/atom
Ag2I2 (2AgI-4)	-0.19 eV/atom
Ag6I8 (2Ag3I4-1)	-0.19 eV/atom
I12Ag15 (3I4Ag5-1)	-0.17 eV/atom
Ag6I12 (6AgI2-1)	-0.16 eV/atom
Ag3I5 (1Ag3I5-1)	-0.14 eV/atom
Ag2I6 (2AgI3-1)	-0.13 eV/atom
Ag4I8 (4AgI2-1)	-0.12 eV/atom
Ag2I4 (2AgI2-1)	-0.12 eV/atom
Ag2I6 (2AgI3-2)	-0.11 eV/atom
Ag4I8 (4AgI2-2)	-0.10 eV/atom
Ag4I12 (4AgI3-1)	-0.09 eV/atom
Ag2I4 (2AgI2-2)	-0.08 eV/atom
AgI3 (1AgI3-1)	-0.07 eV/atom
AgI2 (1AgI2-1)	-0.06 eV/atom
AgI2 (1AgI2-2)	-0.06 eV/atom
AgI2 (1AgI2-3)	0.03 eV/atom
Ag2I6 (2AgI3-3)	0.07 eV/atom
Ag2I6 (2AgI3-4)	0.07 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom

Bulk crystals from OQMD123
AgI	-0.27 eV/atom
Ag4	0.00 eV/atom
I4	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	20.30	12.75	0.04
yy	12.50	21.01	0.04
xy	0.00	0.00	8.46

Stiffness tensor eigenvalues
Eigenvalue 0	8.03 N/m
Eigenvalue 1	8.46 N/m
Eigenvalue 2	33.28 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	0.13	-0.12	0.00
y	0.00	-0.00	-0.12
z	0.00	0.00	-0.00

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.504
Direct band gap (PBE)	1.504
Valence band maximum wrt. vacuum (PBE)	-5.477
Conduction band minimum wrt. vacuum (PBE)	-3.973

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.496
Direct band gap (HSE06)	2.496
Valence band maximum wrt. vacuum (HSE06)	-6.224
Conduction band minimum wrt. vacuum (HSE06)	-3.728

Electronic properties

Born charges

ZIij	ux	uy	uz
Px	-1.54	0.00	0.00
Py	-0.00	-1.54	0.00
Pz	0.00	-0.00	-0.23

ZIij	ux	uy	uz
Px	-1.54	-0.00	-0.00
Py	-0.00	-1.54	-0.00
Pz	-0.00	-0.00	-0.23

ZIij	ux	uy	uz
Px	-1.10	-0.00	-0.00
Py	0.00	-1.10	0.00
Pz	-0.00	0.00	-0.30

ZAgij	ux	uy	uz
Px	1.51	0.00	-0.00
Py	0.00	1.51	-0.00
Pz	-0.00	-0.00	0.26

ZAgij	ux	uy	uz
Px	1.51	-0.00	0.00
Py	-0.00	1.51	0.00
Pz	-0.00	0.00	0.26

ZAgij	ux	uy	uz
Px	1.12	0.00	-0.00
Py	-0.00	1.12	0.00
Pz	0.00	0.00	0.27

ZIij	ux	uy	uz
Px	-1.54	0.00	-0.00
Py	0.00	-1.54	0.00
Pz	-0.00	0.00	-0.23

ZIij	ux	uy	uz
Px	-1.10	0.00	0.00
Py	-0.00	-1.10	-0.00
Pz	-0.00	0.00	-0.30

ZIij	ux	uy	uz
Px	-1.10	-0.00	0.00
Py	-0.00	-1.10	0.00
Pz	0.00	0.00	-0.30

ZAgij	ux	uy	uz
Px	1.51	0.00	0.00
Py	0.00	1.51	-0.00
Pz	0.00	-0.00	0.26

ZAgij	ux	uy	uz
Px	1.12	-0.00	0.00
Py	0.00	1.12	-0.00
Pz	0.00	0.00	0.27

ZAgij	ux	uy	uz
Px	1.12	0.00	0.00
Py	0.00	1.12	0.00
Pz	0.00	0.00	0.27

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	2.479
Interband polarizability (y) [Å]	2.479
Interband polarizability (z) [Å]	0.451

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	2.58
Phonons only (y)	2.60
Phonons only (z)	0.06
Total (phonons + electrons) (x)	5.06
Total (phonons + electrons) (y)	5.08
Total (phonons + electrons) (z)	0.51

Miscellaneous

Miscellaneous details
Unique ID	6AgI-1
Number of atoms	12
Number of species	2
Formula	Ag6I6
Reduced formula	AgI
Stoichiometry	AB
Unit cell area [Å2]	54.081
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag6I6-443ea2ad95a0
Old uid	Ag6I6-358f0b92a506
Space group (bulk in AA-stacking)	P3m1
Space group number (bulk in AA-stacking)	156
Point group	3m
Inversion symmetry	No
Layer group number	69
Layer group	p3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.999
Structure origin	Wang23
Band gap (PBE) [eV]	1.504
Direct band gap (PBE) [eV]	1.504
gap_dir_nosoc	1.755
Vacuum level [eV]	3.363
Fermi level wrt. vacuum (PBE) [eV]	-4.725
Valence band maximum wrt. vacuum (PBE) [eV]	-5.477
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.973

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.496
Direct band gap (HSE06) [eV]	2.496
Fermi level wrt. vacuum (HSE) [eV]	-4.976
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.224
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.728
Interband polarizability (x) [Å]	2.479
Interband polarizability (y) [Å]	2.479
Interband polarizability (z) [Å]	0.451
Static polarizability (phonons) (x) [Å]	2.582
Static polarizability (phonons + electrons) (x) [Å]	5.061
Static polarizability (phonons) (y) [Å]	2.600
Static polarizability (phonons + electrons) (y) [Å]	5.078
Static polarizability (phonons) (z) [Å]	0.055
Static polarizability (phonons + electrons) (z) [Å]	0.506
Energy [eV]	-28.824
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]	0.026
Heat of formation [eV/atom]	-0.243