Overview: AgI

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.073
Heat of formation [eV/atom]	-0.196
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.507

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.770	-0.000	0.000	Yes
2	-2.385	4.131	0.000	Yes
3	0.000	0.000	30.000	No

Lengths [Å]	4.770	4.770	30.000
Angles [°]	90.000	90.000	119.998

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	78
Layer group	p-6m2
Space group number (bulk in AA-stacking)	187
Space group (bulk in AA-stacking)	P-6m2
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	AgI
Stoichiometry	AB
Number of atoms	2
Unit cell area [Å2]	19.706
Thickness [Å]	0.000

Stability

Convex hull

AgI (1AgI-1)
Heat of formation [eV/atom]	-0.20
Energy above convex hull [eV/atom]	0.07

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]

-0.20

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	24.59	18.10	-0.01
yy	18.18	24.70	-0.01
xy	-0.00	-0.00	6.45

Stiffness tensor eigenvalues
Eigenvalue 0	6.45 N/m
Eigenvalue 1	6.50 N/m
Eigenvalue 2	42.79 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	1.507
Direct band gap (PBE)	1.507
Valence band maximum wrt. vacuum (PBE)	-5.315
Conduction band minimum wrt. vacuum (PBE)	-3.809

Effective masses

Property (VBM)	Value
Min eff. mass	0.21 m0
Max eff. mass	0.21 m0
DOS eff. mass	0.21 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	-0.002
Barrier height	> 116.2 meV
Distance to barrier	> 0.0151 Å-1

Property (CBM)	Value
Min eff. mass	0.18 m0
Max eff. mass	0.18 m0
DOS eff. mass	0.18 m0
Crystal coordinates	[-0.000, 0.000]
Warping parameter	0.000
Barrier height	> 185.6 meV
Distance to barrier	> 0.0151 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.27
1	Ag	0.28

Miscellaneous

Miscellaneous details
Unique ID	1AgI-1
Number of atoms	2
Number of species	2
Formula	AgI
Reduced formula	AgI
Stoichiometry	AB
Unit cell area [Å2]	19.706
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgI/AgI-3f613f7f9adc
Old uid	AgI-b5ebfcbe427e
Space group (bulk in AA-stacking)	P-6m2
Space group number (bulk in AA-stacking)	187
Point group	-6m2
Inversion symmetry	No
Layer group number	78
Layer group	p-6m2
2D Bravais type	Hexagonal (hp)
Thickness [Å]	0.000
Structure origin	Lyngby22_LDP

Miscellaneous details
Band gap (PBE) [eV]	1.507
Direct band gap (PBE) [eV]	1.507
gap_dir_nosoc	1.699
Vacuum level [eV]	0.965
Fermi level wrt. vacuum (PBE) [eV]	-4.562
Valence band maximum wrt. vacuum (PBE) [eV]	-5.315
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.809
minhessianeig	-0.203
Dynamically stable	No
Energy [eV]	-4.710
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]	0.073
Heat of formation [eV/atom]	-0.196