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Structure info
Layer group p1
Layer group number 1
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.130
Heat of formation [eV/atom] 0.085
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.618
Band gap (HSE06) [eV] 1.390
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.580 0.353 0.000 Yes
2 -0.323 11.358 0.000 Yes
3 0.000 -0.000 17.005 No
Lengths [Å] 5.591 11.363 17.005
Angles [°] 90.000 90.000 88.002

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Ag4S6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 63.489
Thickness [Å] 1.991

Ag4S6 (2Ag2S3-3)
Heat of formation [eV/atom] 0.08
Energy above convex hull [eV/atom] 0.13
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

A2B3/2Ag2S3/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 21.29 5.44 2.13
yy 5.68 12.47 4.24
xy 2.34 4.54 10.08
Stiffness tensor eigenvalues
Eigenvalue 0 6.50 N/m
Eigenvalue 1 12.29 N/m
Eigenvalue 2 25.05 N/m

cij [e/Å] xx yy xy
x 0.01 0.07 -0.02
y -0.04 -0.04 0.01
z -0.00 0.00 0.00
cijclamped [e/Å] xx yy xy
x -0.00 0.05 -0.03
y -0.01 -0.01 0.00
z 0.00 -0.00 0.00

Key values [eV]
Band gap (PBE) 0.618
Direct band gap (PBE) 0.858
Valence band maximum wrt. vacuum (PBE) -4.897
Conduction band minimum wrt. vacuum (PBE) -4.279
DOS BZ

Key values [eV]
Band gap (HSE06) 1.390
Direct band gap (HSE06) 1.615
Valence band maximum wrt. vacuum (HSE06) -5.601
Conduction band minimum wrt. vacuum (HSE06) -4.211

ZSij ux uy uz
Px -1.10 1.23 0.43
Py 0.98 0.10 -1.08
Pz -0.01 -0.12 0.01
ZSij ux uy uz
Px -0.38 0.12 -0.30
Py 0.02 -0.86 -0.05
Pz -0.00 -0.01 -0.09
ZSij ux uy uz
Px -0.99 0.41 -0.11
Py 0.32 -0.77 -0.20
Pz -0.01 0.02 -0.09
ZAgij ux uy uz
Px 0.37 0.47 -0.19
Py -0.32 0.58 -0.07
Pz 0.03 -0.00 0.12
ZAgij ux uy uz
Px 1.06 -0.64 -0.13
Py 0.01 1.16 0.28
Pz 0.02 -0.00 0.11
ZSij ux uy uz
Px 0.96 -1.04 -0.79
Py -0.42 -0.55 0.84
Pz -0.06 0.09 -0.06
ZSij ux uy uz
Px -0.88 -0.24 0.98
Py 0.11 -0.01 -0.59
Pz -0.00 -0.02 -0.10
ZSij ux uy uz
Px -0.06 -0.36 -0.39
Py -0.58 -0.56 0.82
Pz 0.01 0.03 -0.10
ZAgij ux uy uz
Px 0.74 -0.06 0.36
Py -0.06 0.13 -0.21
Pz 0.02 -0.02 0.09
ZAgij ux uy uz
Px 0.28 0.12 0.13
Py -0.05 0.78 0.27
Pz 0.00 0.03 0.10

Atom No. Chemical symbol Charges [|e|]
0 S -0.13
1 S -0.12
2 S -0.29
3 S -0.28
4 S -0.29
5 S -0.22
6 Ag 0.36
7 Ag 0.30
8 Ag 0.36
9 Ag 0.30

Miscellaneous details
Unique ID 2Ag2S3-3
Number of atoms 10
Number of species 2
Formula Ag4S6
Reduced formula Ag2S3
Stoichiometry A2B3
Unit cell area [Å2] 63.489
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-c12f857d26ad
Old uid Ag4S6-2333044b3ce4
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Thickness [Å] 1.991
Structure origin Wang23
Band gap (PBE) [eV] 0.618
Direct band gap (PBE) [eV] 0.858
Miscellaneous details
gap_dir_nosoc 0.869
Vacuum level [eV] 1.969
Fermi level wrt. vacuum (PBE) [eV] -4.588
Valence band maximum wrt. vacuum (PBE) [eV] -4.897
Conduction band minimum wrt. vacuum (PBE) [eV] -4.279
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 1.390
Direct band gap (HSE06) [eV] 1.615
Fermi level wrt. vacuum (HSE) [eV] -4.906
Valence band maximum wrt. vacuum (HSE06) [eV] -5.601
Conduction band minimum wrt. vacuum (HSE06) [eV] -4.211
Energy [eV] -34.978
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] 0.130
Heat of formation [eV/atom] 0.085