Overview: Ag₅I₅

Structure info
Layer group	p31m
Layer group number	70
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.034
Heat of formation [eV/atom]	-0.235
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.804
Band gap (HSE06) [eV]	2.844

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	8.032	0.000	0.000	Yes
2	-4.016	6.956	0.000	Yes
3	0.000	0.000	19.118	No

Lengths [Å]	8.032	8.032	19.118
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	70
Layer group	p31m
Space group number (bulk in AA-stacking)	157
Space group (bulk in AA-stacking)	P31m
Point group	3m
Inversion symmetry	No

Structure data
Formula	Ag5I5
Stoichiometry	AB
Number of atoms	10
Unit cell area [Å2]	55.865
Thickness [Å]	4.108

Stability

Convex hull

Ag5I5 (5AgI-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	9.05	5.46	-0.03
yy	4.49	9.79	-0.02
xy	0.00	0.00	3.62

Stiffness tensor eigenvalues
Eigenvalue 0	3.62 N/m
Eigenvalue 1	4.46 N/m
Eigenvalue 2	14.39 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	-0.02	0.02	-0.00
y	-0.00	0.00	0.03
z	-0.01	-0.01	0.00

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.804
Direct band gap (PBE)	1.804
Valence band maximum wrt. vacuum (PBE)	-5.396
Conduction band minimum wrt. vacuum (PBE)	-3.592

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	2.844
Direct band gap (HSE06)	2.844
Valence band maximum wrt. vacuum (HSE06)	-6.174
Conduction band minimum wrt. vacuum (HSE06)	-3.331

Electronic properties

Born charges

ZIij	ux	uy	uz
Px	-0.64	0.00	-0.28
Py	-0.00	-1.33	-0.00
Pz	-0.10	-0.00	-0.26

ZIij	ux	uy	uz
Px	-1.15	0.30	0.14
Py	0.30	-0.81	0.24
Pz	0.05	0.09	-0.26

ZIij	ux	uy	uz
Px	-0.96	-0.05	-0.00
Py	0.05	-0.96	0.00
Pz	0.00	0.00	-0.35

ZAgij	ux	uy	uz
Px	1.06	0.49	-0.13
Py	0.49	0.50	0.23
Pz	-0.05	0.09	0.35

ZAgij	ux	uy	uz
Px	1.26	-0.22	-0.00
Py	0.22	1.26	0.00
Pz	-0.00	-0.00	0.22

ZIij	ux	uy	uz
Px	-1.15	-0.30	0.14
Py	-0.30	-0.81	-0.24
Pz	0.05	-0.09	-0.26

ZIij	ux	uy	uz
Px	-0.96	0.05	0.00
Py	-0.05	-0.96	-0.00
Pz	0.00	-0.00	-0.35

ZAgij	ux	uy	uz
Px	0.22	-0.00	0.26
Py	0.00	1.34	0.00
Pz	0.11	-0.00	0.35

ZAgij	ux	uy	uz
Px	1.06	-0.49	-0.13
Py	-0.49	0.50	-0.23
Pz	-0.05	-0.09	0.35

ZAgij	ux	uy	uz
Px	1.26	0.22	0.00
Py	-0.22	1.26	-0.00
Pz	-0.00	0.00	0.22

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	1.598
Interband polarizability (y) [Å]	1.597
Interband polarizability (z) [Å]	0.419

Infrared polarizability

Static polarizability [Å]
Phonons only (x)	0.71
Phonons only (y)	0.71
Phonons only (z)	0.07
Total (phonons + electrons) (x)	2.31
Total (phonons + electrons) (y)	2.31
Total (phonons + electrons) (z)	0.48

Miscellaneous

Miscellaneous details
Unique ID	5AgI-1
Number of atoms	10
Number of species	2
Formula	Ag5I5
Reduced formula	AgI
Stoichiometry	AB
Unit cell area [Å2]	55.865
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag5I5-bbf571afbc36
Old uid	Ag5I5-a81b9fe584df
Space group (bulk in AA-stacking)	P31m
Space group number (bulk in AA-stacking)	157
Point group	3m
Inversion symmetry	No
Layer group number	70
Layer group	p31m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	4.108
Structure origin	Wang23
Band gap (PBE) [eV]	1.804
Direct band gap (PBE) [eV]	1.804
gap_dir_nosoc	2.047
Vacuum level [eV]	2.690
Fermi level wrt. vacuum (PBE) [eV]	-4.494
Valence band maximum wrt. vacuum (PBE) [eV]	-5.396
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.592

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.844
Direct band gap (HSE06) [eV]	2.844
Fermi level wrt. vacuum (HSE) [eV]	-4.752
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.174
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.331
Interband polarizability (x) [Å]	1.598
Interband polarizability (y) [Å]	1.597
Interband polarizability (z) [Å]	0.419
Static polarizability (phonons) (x) [Å]	0.713
Static polarizability (phonons + electrons) (x) [Å]	2.311
Static polarizability (phonons) (y) [Å]	0.710
Static polarizability (phonons + electrons) (y) [Å]	2.307
Static polarizability (phonons) (z) [Å]	0.065
Static polarizability (phonons + electrons) (z) [Å]	0.484
Energy [eV]	-23.945
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]	0.034
Heat of formation [eV/atom]	-0.235