2AgIS2-1

Overview: Ag₂I₂S₄ Crystal structure
Stability

Linear deformations

Electronic bands

Electronic properties

Optical properties

Structure info
Layer group	p2_122
Layer group number	20
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.048
Heat of formation [eV/atom]	-0.086
Dynamically stable	Yes

Basic properties
Magnetic	No
Band gap (PBE) [eV]	1.188
Band gap (HSE06) [eV]	2.223

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.901	-0.000	0.000	Yes
2	0.000	7.824	0.000	Yes
3	0.000	0.000	18.170	No

Lengths [Å]	4.901	7.824	18.170
Angles [°]	90.000	90.000	90.000

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	20
Layer group	p2_122
Space group number (bulk in AA-stacking)	17
Space group (bulk in AA-stacking)	P222_1
Point group	222
Inversion symmetry	No

Structure data
Formula	Ag₂I₂S₄
Stoichiometry	ABC₂
Number of atoms	8
Unit cell area [Å²]	38.345
Thickness [Å]	4.529

Ag₂I₂S₄ (2AgIS2-1)
Heat of formation [eV/atom]	-0.09
Energy above convex hull [eV/atom]	0.05

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

Minimum eigenvalue of Hessian [eV/Å²]	-0.00

D_VB [eV]	xx	yy	xy
Γ	-1.50	-0.41	0.01
X	-0.70	-0.28	0.01
S	-0.01	0.13	0.00
Y	-1.09	0.13	0.01
k_VBM	-1.09	0.13	0.01

	xx	yy	xy
Band gap [eV]	-1.90	-1.24	0.01

D_CB [eV]	xx	yy	xy
Γ	1.43	1.17	0.02
X	-0.67	0.01	0.01
S	-0.15	-0.02	0.02
Y	-2.99	-1.11	0.01
k_CBM	-2.99	-1.11	0.01

C_ij (N/m)	xx	yy	xy
xx	13.28	4.38	0.05
yy	4.52	13.02	0.12
xy	-0.00	0.02	11.54

Stiffness tensor eigenvalues
Eigenvalue 0	8.70 N/m
Eigenvalue 1	11.54 N/m
Eigenvalue 2	17.60 N/m

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

c_ij^clamped [e/Å]	xx	yy	xy
x	0.00	-0.00	-0.00
y	-0.00	-0.00	-0.00
z	0.00	0.00	0.00

Key values [eV]
Band gap (PBE)	1.188
Direct band gap (PBE)	1.188
Valence band maximum wrt. vacuum (PBE)	-5.785
Conduction band minimum wrt. vacuum (PBE)	-4.597

Key values [eV]
Band gap (HSE06)	2.223
Direct band gap (HSE06)	2.223
Valence band maximum wrt. vacuum (HSE06)	-6.536
Conduction band minimum wrt. vacuum (HSE06)	-4.312

Property (VBM)	Value
Min eff. mass	1.02 m₀
Max eff. mass	1.94 m₀
DOS eff. mass	1.41 m₀
Crystal coordinates	[-0.000, 0.480]
Warping parameter	-0.010
Barrier height	0.0 meV
Distance to barrier	0 Å^-1

Property (CBM)	Value
Min eff. mass	0.69 m₀
Max eff. mass	1.76 m₀
DOS eff. mass	1.10 m₀
Crystal coordinates	[0.000, 0.496]
Warping parameter	0.006
Barrier height	> 11.0 meV
Distance to barrier	> 0.0128 Å^-1

Z^I_ij	u_x	u_y	u_z
P_x	-1.04	0.11	-0.00
P_y	0.05	-1.07	0.00
P_z	-0.00	0.00	-0.38

Z^S_ij	u_x	u_y	u_z
P_x	0.07	0.32	-0.22
P_y	0.51	0.10	0.15
P_z	0.01	0.01	0.02

Z^S_ij	u_x	u_y	u_z
P_x	0.08	-0.31	-0.21
P_y	-0.49	0.10	-0.16
P_z	0.02	-0.01	0.02

Z^Ag_ij	u_x	u_y	u_z
P_x	0.90	0.00	-0.52
P_y	0.00	0.87	0.01
P_z	-0.13	-0.00	0.34

Z^I_ij	u_x	u_y	u_z
P_x	-1.04	-0.11	-0.00
P_y	-0.05	-1.07	0.00
P_z	0.00	0.00	-0.38

Z^S_ij	u_x	u_y	u_z
P_x	0.07	-0.32	0.22
P_y	-0.52	0.10	0.15
P_z	-0.02	0.01	0.02

Z^S_ij	u_x	u_y	u_z
P_x	0.08	0.31	0.22
P_y	0.50	0.10	-0.16
P_z	-0.02	-0.01	0.02

Z^Ag_ij	u_x	u_y	u_z
P_x	0.89	-0.00	0.52
P_y	-0.00	0.87	0.01
P_z	0.13	-0.00	0.34

Atom No.	Chemical symbol	Charges [\|e\|]
0	I	-0.31
1	I	-0.31
2	S	0.02
3	S	0.02
4	S	0.02
5	S	0.02
6	Ag	0.27
7	Ag	0.27

Properties
Interband polarizability (x) [Å]	2.610
Interband polarizability (y) [Å]	2.208
Interband polarizability (z) [Å]	0.398
Plasma frequency (x) [eV Å^0.5]	0.000
Plasma frequency (y) [eV Å^0.5]	0.000

Static polarizability [Å]
Phonons only (x)	3.40
Phonons only (y)	10.58
Phonons only (z)	0.02
Total (phonons + electrons) (x)	6.01
Total (phonons + electrons) (y)	12.79
Total (phonons + electrons) (z)	0.42

Element	Relations
xyz	xyz=xzy
yxz	yxz=yzx
Others	0=xxx=yyy=xxz=xyx=xyy=xzx=xzz=yxx=yxy=yyx=xxy=yyz= yzy=yzz=zxx=zxz=zyy=zyz=zzx=zzy=zzz
zxy	zxy=zyx

Miscellaneous details
Unique ID	2AgIS2-1
Number of atoms	8
Number of species	3
Formula	Ag₂I₂S₄
Reduced formula	AgIS₂
Stoichiometry	ABC₂
Unit cell area [Å²]	38.345
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/ABC2/AgIS2/Ag2I2S4-c6527bc4fbaf
Old uid	Ag2I2S4-c6527bc4fbaf
Space group (bulk in AA-stacking)	P222_1
Space group number (bulk in AA-stacking)	17
Point group	222
Inversion symmetry	No
Layer group number	20
Layer group	p2_122
2D Bravais type	Rectangular (op)
Thickness [Å]	4.529
Structure origin	original03-18
Band gap (PBE) [eV]	1.188
Direct band gap (PBE) [eV]	1.188
gap_dir_nosoc	1.300
Vacuum level [eV]	2.970
Fermi level wrt. vacuum (PBE) [eV]	-5.191
Valence band maximum wrt. vacuum (PBE) [eV]	-5.785
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.597

Miscellaneous details
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	2.223
Direct band gap (HSE06) [eV]	2.223
Fermi level wrt. vacuum (HSE) [eV]	-5.424
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.536
Conduction band minimum wrt. vacuum (HSE06) [eV]	-4.312
Interband polarizability (x) [Å]	2.610
Interband polarizability (y) [Å]	2.208
Interband polarizability (z) [Å]	0.398
Static polarizability (phonons) (x) [Å]	3.404
Static polarizability (phonons + electrons) (x) [Å]	6.013
Static polarizability (phonons) (y) [Å]	10.581
Static polarizability (phonons + electrons) (y) [Å]	12.789
Static polarizability (phonons) (z) [Å]	0.024
Static polarizability (phonons + electrons) (z) [Å]	0.422
Plasma frequency (x) [eV Å^0.5]	0.000
Plasma frequency (y) [eV Å^0.5]	0.000
Energy [eV]	-25.637
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]	0.048
Heat of formation [eV/atom]	-0.086

Overview: Ag2I2S4

Crystal structure

Stability

Convex hull

Phonons

Linear deformations

Deformation potentials

Stiffness tensor

Piezoelectric tensor

Electronic bands

Band structure and DOS

Electronic band structure (HSE06@PBE)

Effective masses

Electronic properties

Born charges

Bader charges

Optical properties

Optical polarizability

Infrared polarizability

Shift current

Miscellaneous