Overview: Ag₆I₁₂

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

Stability
Energy above convex hull [eV/atom]	0.023
Heat of formation [eV/atom]	-0.157
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.123
Band gap (HSE06) [eV]	1.956

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	13.834	1.388	0.000	Yes
2	-4.107	8.218	0.000	Yes
3	-0.000	0.000	19.347	No

Lengths [Å]	13.903	9.187	19.347
Angles [°]	90.000	90.000	110.822

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	Ag6I12
Stoichiometry	AB2
Number of atoms	18
Unit cell area [Å2]	119.389
Thickness [Å]	4.322

Stability

Convex hull

Ag6I12 (6AgI2-1)
Heat of formation [eV/atom]	-0.16
Energy above convex hull [eV/atom]	0.02

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	4.40	2.13	1.09
yy	2.05	5.86	0.53
xy	0.84	0.61	6.37

Stiffness tensor eigenvalues
Eigenvalue 0	2.86 N/m
Eigenvalue 1	5.78 N/m
Eigenvalue 2	8.00 N/m

Piezoelectric tensor

cij [e/Å]	xx	yy	xy
x	-0.00	0.02	0.04
y	0.04	0.00	0.05
z	0.00	0.00	0.00

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.123
Direct band gap (PBE)	1.164
Valence band maximum wrt. vacuum (PBE)	-5.814
Conduction band minimum wrt. vacuum (PBE)	-4.691

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	1.956
Direct band gap (HSE06)	1.981
Valence band maximum wrt. vacuum (HSE06)	-6.525
Conduction band minimum wrt. vacuum (HSE06)	-4.568

Electronic properties

Born charges

ZIij	ux	uy	uz
Px	0.99	-2.25	1.49
Py	-2.35	2.13	-1.98
Pz	0.30	-0.43	0.16

ZIij	ux	uy	uz
Px	-1.19	0.24	0.15
Py	0.17	-0.61	0.25
Pz	-0.04	-0.02	-0.41

ZIij	ux	uy	uz
Px	1.78	2.88	0.08
Py	2.34	2.65	0.29
Pz	-0.02	0.06	-0.13

ZIij	ux	uy	uz
Px	-0.65	0.15	-0.14
Py	-0.01	-1.25	-0.13
Pz	0.02	0.02	-0.21

ZIij	ux	uy	uz
Px	-0.74	0.33	-0.10
Py	0.29	-1.10	-0.27
Pz	-0.02	-0.04	-0.35

ZIij	ux	uy	uz
Px	-0.31	-0.28	-0.26
Py	-0.23	-0.61	-0.16
Pz	-0.01	0.05	-0.17

ZAgij	ux	uy	uz
Px	1.03	0.29	-0.08
Py	0.31	0.36	0.14
Pz	0.00	-0.01	0.18

ZAgij	ux	uy	uz
Px	0.78	-0.15	0.22
Py	-0.32	0.97	0.39
Pz	0.09	0.07	0.34

ZAgij	ux	uy	uz
Px	0.50	-0.24	0.37
Py	-0.22	1.43	0.43
Pz	0.04	0.04	0.39

ZIij	ux	uy	uz
Px	-1.77	-1.01	0.57
Py	-0.41	-1.02	-0.09
Pz	0.13	0.06	-0.29

ZIij	ux	uy	uz
Px	-1.75	0.05	-0.93
Py	0.02	-3.51	0.45
Pz	-0.22	0.18	-0.24

ZIij	ux	uy	uz
Px	1.55	1.95	-1.31
Py	1.15	0.80	-0.90
Pz	-0.26	-0.26	0.09

ZIij	ux	uy	uz
Px	-1.28	-0.58	0.64
Py	-0.37	-0.61	0.42
Pz	0.11	0.12	-0.12

ZIij	ux	uy	uz
Px	-1.23	0.57	-0.63
Py	0.40	-1.65	0.62
Pz	-0.06	0.16	-0.14

ZIij	ux	uy	uz
Px	-1.91	-1.71	0.35
Py	-1.47	-2.16	0.23
Pz	0.04	0.05	-0.18

ZAgij	ux	uy	uz
Px	1.37	-0.03	-0.54
Py	0.32	1.27	-0.09
Pz	-0.08	-0.01	0.35

ZAgij	ux	uy	uz
Px	1.24	-0.10	0.25
Py	0.06	1.33	0.24
Pz	-0.02	-0.04	0.36

ZAgij	ux	uy	uz
Px	1.59	-0.11	-0.12
Py	0.34	1.58	0.17
Pz	-0.01	-0.02	0.37

Miscellaneous

Miscellaneous details
Unique ID	6AgI2-1
Number of atoms	18
Number of species	2
Formula	Ag6I12
Reduced formula	AgI2
Stoichiometry	AB2
Unit cell area [Å2]	119.389
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/AgI2/Ag6I12-259a56fe580d
Old uid	Ag6I12-93df3de0b4f3
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]	4.322
Structure origin	Wang23
Band gap (PBE) [eV]	1.123
Direct band gap (PBE) [eV]	1.164

Miscellaneous details
gap_dir_nosoc	1.324
Vacuum level [eV]	2.422
Fermi level wrt. vacuum (PBE) [eV]	-5.253
Valence band maximum wrt. vacuum (PBE) [eV]	-5.814
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.691
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.956
Direct band gap (HSE06) [eV]	1.981
Fermi level wrt. vacuum (HSE) [eV]	-5.546
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.525
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.568
Energy [eV]	-37.600
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]	0.023
Heat of formation [eV/atom]	-0.157