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Structure info
Layer group p2/m11
Layer group number 14
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.120
Heat of formation [eV/atom] 0.063
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.962
Band gap (HSE06) [eV] 1.557
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.567 0.000 0.000 Yes
2 0.000 6.106 0.000 Yes
3 0.000 0.000 17.489 No
Lengths [Å] 3.567 6.106 17.489
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 14
Layer group p2/m11
Space group number (bulk in AA-stacking) 10
Space group (bulk in AA-stacking) P2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 21.780
Thickness [Å] 2.441

Ag2S2 (2AgS-1)
Heat of formation [eV/atom] 0.06
Energy above convex hull [eV/atom] 0.12
Monolayers from C2DB
S2Ag4 (2SAg2-1) -0.08 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
S4Ag8 (4SAg2-2) 0.00 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
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
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
Ag4S2 -0.07 eV/atom
Ag4 0.00 eV/atom
S48 0.00 eV/atom

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

DVB [eV] xx yy xy
Γ -0.78 0.35 0.00
X -2.14 0.36 -0.00
S -3.10 1.15 -0.00
Y 3.71 0.44 0.00
kVBM -3.10 1.15 -0.00
xx yy xy
Band gap [eV] 3.66 -0.58 -0.00
DCB [eV] xx yy xy
Γ -2.48 0.78 -0.00
X -2.56 -0.03 0.00
S -2.12 0.42 0.00
Y -2.88 0.35 -0.00
kCBM 0.56 0.57 -0.00

Cij (N/m) xx yy xy
xx 27.48 3.52 0.00
yy 3.95 8.19 -0.00
xy 0.00 0.00 4.89
Stiffness tensor eigenvalues
Eigenvalue 0 4.89 N/m
Eigenvalue 1 7.49 N/m
Eigenvalue 2 28.18 N/m

Key values [eV]
Band gap (PBE) 0.962
Direct band gap (PBE) 1.355
Valence band maximum wrt. vacuum (PBE) -6.199
Conduction band minimum wrt. vacuum (PBE) -5.238
DOS BZ

Key values [eV]
Band gap (HSE06) 1.557
Direct band gap (HSE06) 1.891
Valence band maximum wrt. vacuum (HSE06) -6.838
Conduction band minimum wrt. vacuum (HSE06) -5.281

VBM
Property (VBM) Value
Min eff. mass 0.33 m0
Max eff. mass 8.87 m0
DOS eff. mass 1.71 m0
Crystal coordinates [0.500, 0.500]
Warping parameter -0.000
Barrier height > 8.9 meV
Distance to barrier > 0.0234 Å-1
CBM
Property (CBM) Value
Min eff. mass 0.41 m0
Max eff. mass 2.39 m0
DOS eff. mass 0.99 m0
Crystal coordinates [0.270, -0.000]
Warping parameter 0.000
Barrier height > 30.1 meV
Distance to barrier > 0.0235 Å-1

ZAgij ux uy uz
Px 0.19 0.00 -0.00
Py 0.00 0.36 0.21
Pz 0.00 0.07 0.08
ZAgij ux uy uz
Px 3.74 -0.00 -0.00
Py -0.00 0.35 -0.36
Pz -0.00 -0.07 0.05
ZSij ux uy uz
Px -1.97 0.00 -0.00
Py 0.00 -0.35 0.07
Pz -0.00 0.00 -0.07
ZSij ux uy uz
Px -1.97 -0.00 0.00
Py -0.00 -0.35 0.07
Pz 0.00 0.00 -0.07

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.30
1 S -0.40
2 Ag 0.49
3 S -0.40

AB/2AgS/1/rpa-pol-x.png AB/2AgS/1/rpa-pol-z.png
AB/2AgS/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.557
Interband polarizability (y) [Å] 2.091
Interband polarizability (z) [Å] 0.284
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000

AB/2AgS/1/ir-pol-x.png AB/2AgS/1/ir-pol-z.png
AB/2AgS/1/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.65
Phonons only (y) 0.02
Phonons only (z) 0.00
Total (phonons + electrons) (x) 5.21
Total (phonons + electrons) (y) 2.11
Total (phonons + electrons) (z) 0.29

AB/2AgS/1/absx.png
Exciton binding energy (BSE) [eV] 1.19
AB/2AgS/1/absz.png

AB/2AgS/1/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.6 3
Mode 2 56.5 1
Mode 3 67.4 1
Mode 4 116.1 1
Mode 5 252.9 1
Mode 6 261.1 1
Mode 7 290.2 1
Mode 8 329.5 1
Mode 9 332.5 1
Mode 10 342. 1

Miscellaneous details
Unique ID 2AgS-1
Number of atoms 4
Number of species 2
Formula Ag2S2
Reduced formula AgS
Stoichiometry AB
Unit cell area [Å2] 21.780
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgS/Ag2S2-ca95bca41f95
Old uid Ag2S2-ca95bca41f95
Space group (bulk in AA-stacking) P2/m
Space group number (bulk in AA-stacking) 10
Point group 2/m
Inversion symmetry Yes
Layer group number 14
Layer group p2/m11
2D Bravais type Rectangular (op)
Thickness [Å] 2.441
Structure origin original03-18
Band gap (PBE) [eV] 0.962
Direct band gap (PBE) [eV] 1.355
gap_dir_nosoc 1.364
Vacuum level [eV] 2.343
Fermi level wrt. vacuum (PBE) [eV] -5.718
Valence band maximum wrt. vacuum (PBE) [eV] -6.199
Conduction band minimum wrt. vacuum (PBE) [eV] -5.238
minhessianeig -0.000
Miscellaneous details
Dynamically stable Yes
Band gap (HSE06) [eV] 1.557
Direct band gap (HSE06) [eV] 1.891
Fermi level wrt. vacuum (HSE) [eV] -6.065
Valence band maximum wrt. vacuum (HSE06) [eV] -6.838
Conduction band minimum wrt. vacuum (HSE06) [eV] -5.281
E_B 1.187
Interband polarizability (x) [Å] 4.557
Interband polarizability (y) [Å] 2.091
Interband polarizability (z) [Å] 0.284
Static polarizability (phonons) (x) [Å] 0.649
Static polarizability (phonons + electrons) (x) [Å] 5.206
Static polarizability (phonons) (y) [Å] 0.020
Static polarizability (phonons + electrons) (y) [Å] 2.111
Static polarizability (phonons) (z) [Å] 0.002
Static polarizability (phonons + electrons) (z) [Å] 0.286
Plasma frequency (x) [eV Å0.5] 0.000
Plasma frequency (y) [eV Å0.5] 0.000
Energy [eV] -13.582
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] 0.120
Heat of formation [eV/atom] 0.063