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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
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

ABC2/2AgIS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

DVB [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
kVBM -1.09 0.13 0.01
xx yy xy
Band gap [eV] -1.90 -1.24 0.01
DCB [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
kCBM -2.99 -1.11 0.01

Cij (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

cij [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
cijclamped [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
DOS BZ

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

VBM
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
CBM
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

ZIij ux uy uz
Px -1.04 0.11 -0.00
Py 0.05 -1.07 0.00
Pz -0.00 0.00 -0.38
ZSij ux uy uz
Px 0.07 0.32 -0.22
Py 0.51 0.10 0.15
Pz 0.01 0.01 0.02
ZSij ux uy uz
Px 0.08 -0.31 -0.21
Py -0.49 0.10 -0.16
Pz 0.02 -0.01 0.02
ZAgij ux uy uz
Px 0.90 0.00 -0.52
Py 0.00 0.87 0.01
Pz -0.13 -0.00 0.34
ZIij ux uy uz
Px -1.04 -0.11 -0.00
Py -0.05 -1.07 0.00
Pz 0.00 0.00 -0.38
ZSij ux uy uz
Px 0.07 -0.32 0.22
Py -0.52 0.10 0.15
Pz -0.02 0.01 0.02
ZSij ux uy uz
Px 0.08 0.31 0.22
Py 0.50 0.10 -0.16
Pz -0.02 -0.01 0.02
ZAgij ux uy uz
Px 0.89 -0.00 0.52
Py -0.00 0.87 0.01
Pz 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

ABC2/2AgIS2/1/rpa-pol-x.png ABC2/2AgIS2/1/rpa-pol-z.png
ABC2/2AgIS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 2.610
Interband polarizability (y) [Å] 2.208
Interband polarizability (z) [Å] 0.398
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

ABC2/2AgIS2/1/ir-pol-x.png ABC2/2AgIS2/1/ir-pol-z.png
ABC2/2AgIS2/1/ir-pol-y.png
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

Shift-current Shift-current
Shift-current
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 Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 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