C2DB-logo

Structure info
Layer group c2/m11
Layer group number 18
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.123
Heat of formation [eV/atom] 0.078
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.872
Band gap (HSE06) [eV] 1.509
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.155 0.480 0.000 Yes
2 -3.076 5.104 0.000 Yes
3 -0.000 0.000 20.573 No
Lengths [Å] 5.177 5.959 20.573
Angles [°] 90.000 90.000 115.754

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 18
Layer group c2/m11
Space group number (bulk in AA-stacking) 12
Space group (bulk in AA-stacking) C2/m
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag4S6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 27.785
Thickness [Å] 5.537

Ag4S6 (2Ag2S3-2)
Heat of formation [eV/atom] 0.08
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

A2B3/2Ag2S3/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 37.43 9.94 0.11
yy 10.92 16.67 2.07
xy 0.26 2.23 23.93
Stiffness tensor eigenvalues
Eigenvalue 0 12.04 N/m
Eigenvalue 1 24.18 N/m
Eigenvalue 2 41.81 N/m

Key values [eV]
Band gap (PBE) 0.872
Direct band gap (PBE) 0.947
Valence band maximum wrt. vacuum (PBE) -5.670
Conduction band minimum wrt. vacuum (PBE) -4.798
DOS BZ

Key values [eV]
Band gap (HSE06) 1.509
Direct band gap (HSE06) 1.595
Valence band maximum wrt. vacuum (HSE06) -6.324
Conduction band minimum wrt. vacuum (HSE06) -4.815

ZAgij ux uy uz
Px 1.22 0.03 0.03
Py 0.03 0.90 0.00
Pz 0.03 0.00 0.12
ZAgij ux uy uz
Px 0.30 -0.02 0.03
Py -0.02 0.48 0.00
Pz -0.01 -0.00 0.13
ZSij ux uy uz
Px -0.23 -0.74 0.40
Py -0.49 -0.75 -0.01
Pz 0.04 -0.08 -0.08
ZSij ux uy uz
Px -0.82 -0.06 -0.85
Py -0.07 -0.11 -0.08
Pz -0.09 -0.01 -0.10
ZSij ux uy uz
Px -0.47 0.78 0.39
Py 0.54 -0.51 0.08
Pz 0.03 0.08 -0.08
ZAgij ux uy uz
Px 0.30 -0.02 0.03
Py -0.02 0.48 0.00
Pz -0.01 -0.00 0.13
ZAgij ux uy uz
Px 1.22 0.03 0.03
Py 0.03 0.90 0.00
Pz 0.03 0.00 0.12
ZSij ux uy uz
Px -0.82 -0.06 -0.85
Py -0.07 -0.11 -0.08
Pz -0.09 -0.01 -0.10
ZSij ux uy uz
Px -0.23 -0.74 0.40
Py -0.49 -0.75 -0.01
Pz 0.04 -0.08 -0.08
ZSij ux uy uz
Px -0.48 0.78 0.39
Py 0.54 -0.51 0.08
Pz 0.03 0.08 -0.08

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.31
1 Ag 0.23
2 Ag 0.23
3 Ag 0.31
4 S -0.25
5 S -0.04
6 S -0.04
7 S -0.25
8 S -0.25
9 S -0.25

A2B3/2Ag2S3/2/rpa-pol-x.png A2B3/2Ag2S3/2/rpa-pol-z.png
A2B3/2Ag2S3/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 5.685
Interband polarizability (y) [Å] 5.255
Interband polarizability (z) [Å] 0.526

A2B3/2Ag2S3/2/ir-pol-x.png A2B3/2Ag2S3/2/ir-pol-z.png
A2B3/2Ag2S3/2/ir-pol-y.png
Static polarizability [Å]
Phonons only (x) 0.79
Phonons only (y) 1.52
Phonons only (z) 0.01
Total (phonons + electrons) (x) 6.47
Total (phonons + electrons) (y) 6.78
Total (phonons + electrons) (z) 0.54

Miscellaneous details
Unique ID 2Ag2S3-2
Number of atoms 10
Number of species 2
Formula Ag4S6
Reduced formula Ag2S3
Stoichiometry A2B3
Unit cell area [Å2] 27.785
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-600940babfc3
Old uid Ag4S6-69563442b3e8
Space group (bulk in AA-stacking) C2/m
Space group number (bulk in AA-stacking) 12
Point group 2/m
Inversion symmetry Yes
Layer group number 18
Layer group c2/m11
2D Bravais type Centered rectangular (oc)
Thickness [Å] 5.537
Structure origin Wang23
Band gap (PBE) [eV] 0.872
Direct band gap (PBE) [eV] 0.947
gap_dir_nosoc 0.949
Vacuum level [eV] 3.866
Fermi level wrt. vacuum (PBE) [eV] -5.234
Valence band maximum wrt. vacuum (PBE) [eV] -5.670
Conduction band minimum wrt. vacuum (PBE) [eV] -4.798
Miscellaneous details
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.509
Direct band gap (HSE06) [eV] 1.595
Fermi level wrt. vacuum (HSE) [eV] -5.570
Valence band maximum wrt. vacuum (HSE06) [eV] -6.324
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.815
Interband polarizability (x) [Å] 5.685
Interband polarizability (y) [Å] 5.255
Interband polarizability (z) [Å] 0.526
Static polarizability (phonons) (x) [Å] 0.787
Static polarizability (phonons + electrons) (x) [Å] 6.473
Static polarizability (phonons) (y) [Å] 1.525
Static polarizability (phonons + electrons) (y) [Å] 6.780
Static polarizability (phonons) (z) [Å] 0.015
Static polarizability (phonons + electrons) (z) [Å] 0.541
Energy [eV] -35.046
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] 0.123
Heat of formation [eV/atom] 0.078