Overview: Ag₂I₂S₂

Structure info
Layer group	pmmn
Layer group number	46
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.354
Heat of formation [eV/atom]	0.175
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.968	0.000	0.000	Yes
2	0.000	3.857	0.000	Yes
3	0.000	0.000	21.342	No

Lengths [Å]	4.968	3.857	21.342
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	46
Layer group	pmmn
Space group number (bulk in AA-stacking)	59
Space group (bulk in AA-stacking)	Pmmn
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Ag2I2S2
Stoichiometry	ABC
Number of atoms	6
Unit cell area [Å2]	19.164
Thickness [Å]	6.537

Stability

Convex hull

Ag2I2S2 (2AgIS-1)
Heat of formation [eV/atom]	0.17
Energy above convex hull [eV/atom]	0.35

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
Ag2I2S4 (2AgIS2-1)	-0.09 eV/atom
Ag2I4 (2AgI2-2)	-0.08 eV/atom
S2Ag4 (2SAg2-1)	-0.08 eV/atom
S4Ag8 (4SAg2-1)	-0.07 eV/atom
AgI3 (1AgI3-1)	-0.07 eV/atom
AgI2 (1AgI2-1)	-0.06 eV/atom
AgI2 (1AgI2-2)	-0.06 eV/atom
S2Ag4 (2SAg2-2)	-0.04 eV/atom
Ag4I4S4 (4AgIS-1)	-0.02 eV/atom
S4Ag8 (4SAg2-2)	0.00 eV/atom
AgI2 (1AgI2-3)	0.03 eV/atom
Ag6S6 (6AgS-1)	0.03 eV/atom
Ag2S2 (2AgS-1)	0.06 eV/atom
Ag2S4 (2AgS2-1)	0.07 eV/atom
Ag4S6 (2Ag2S3-1)	0.07 eV/atom
Ag2I6 (2AgI3-3)	0.07 eV/atom
Ag2I6 (2AgI3-4)	0.07 eV/atom
Ag4S6 (2Ag2S3-2)	0.08 eV/atom
Ag4S6 (2Ag2S3-3)	0.08 eV/atom
Ag4S6 (2Ag2S3-4)	0.09 eV/atom
Ag2S2 (2AgS-2)	0.12 eV/atom
Ag2I2S2, (2AgIS-1)	0.17 eV/atom
Ag4S16 (4AgS4-1)	0.20 eV/atom
SAg2 (1SAg2-1)	0.23 eV/atom
Ag2S2 (2AgS-3)	0.23 eV/atom
Ag2S2 (2AgS-4)	0.25 eV/atom
Ag2S2 (2AgS-5)	0.28 eV/atom
AgS2 (1AgS2-1)	0.30 eV/atom
Ag2S5 (1Ag2S5-1)	0.30 eV/atom
Ag2S2 (2AgS-6)	0.30 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom
Ag2S4 (2AgS2-2)	0.37 eV/atom
AgS2 (1AgS2-2)	0.43 eV/atom
S2 (2S-1)	0.45 eV/atom
AgS2 (1AgS2-3)	0.49 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
AgI	-0.27 eV/atom
Ag4S2	-0.07 eV/atom
Ag4	0.00 eV/atom
I4	0.00 eV/atom
S48	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.07

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	31.03	12.01	-0.00
yy	6.17	35.44	-0.00
xy	0.00	0.00	6.90

Stiffness tensor eigenvalues
Eigenvalue 0	6.90 N/m
Eigenvalue 1	24.35 N/m
Eigenvalue 2	42.12 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-5.759

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.46
1	Ag	0.46
2	S	-0.33
3	S	-0.33
4	I	-0.14
5	I	-0.14

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	75.003
Interband polarizability (y) [Å]	28.753
Interband polarizability (z) [Å]	1.183
Plasma frequency (x) [eV Å0.5]	7.632
Plasma frequency (y) [eV Å0.5]	8.641

Miscellaneous

Miscellaneous details
Unique ID	2AgIS-1
Number of atoms	6
Number of species	3
Formula	Ag2I2S2
Reduced formula	AgIS
Stoichiometry	ABC
Unit cell area [Å2]	19.164
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC/AgIS/Ag2I2S2-37ac1e2efa7c
Old uid	Ag2I2S2-37ac1e2efa7c
Space group (bulk in AA-stacking)	Pmmn
Space group number (bulk in AA-stacking)	59
Point group	mmm
Inversion symmetry	Yes
Layer group number	46
Layer group	pmmn
2D Bravais type	Rectangular (op)
Thickness [Å]	6.537
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	3.887
Fermi level wrt. vacuum (PBE) [eV]	-5.759
minhessianeig	-0.065
Dynamically stable	No
Interband polarizability (x) [Å]	75.003
Interband polarizability (y) [Å]	28.753
Interband polarizability (z) [Å]	1.183
Plasma frequency (x) [eV Å0.5]	7.632
Plasma frequency (y) [eV Å0.5]	8.641
Energy [eV]	-15.743
Magnetic	No
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]	0.354
Heat of formation [eV/atom]	0.175