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Structure info
Layer group p112/a
Layer group number 7
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.113
Heat of formation [eV/atom] 0.068
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 1.476
Band gap (HSE06) [eV] 2.534
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 18.581 2.290 0.000 Yes
2 5.068 3.920 0.000 Yes
3 -0.000 0.000 18.902 No
Lengths [Å] 18.722 6.407 18.902
Angles [°] 90.000 90.000 30.690

Symmetries
2D Bravais type Oblique (mp)
Layer group number 7
Layer group p112/a
Space group number (bulk in AA-stacking) 13
Space group (bulk in AA-stacking) P2/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag4S6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 61.223
Thickness [Å] 3.384

Ag4S6 (2Ag2S3-1)
Heat of formation [eV/atom] 0.07
Energy above convex hull [eV/atom] 0.11
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

A2B3/2Ag2S3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 2.58 1.66 2.22
yy 2.65 9.15 5.37
xy 1.95 4.91 5.78
Stiffness tensor eigenvalues
Eigenvalue 0 1.64 N/m
Eigenvalue 1 2.22 N/m
Eigenvalue 2 13.65 N/m

Key values [eV]
Band gap (PBE) 1.476
Direct band gap (PBE) 1.579
Valence band maximum wrt. vacuum (PBE) -5.100
Conduction band minimum wrt. vacuum (PBE) -3.625
DOS BZ

Key values [eV]
Band gap (HSE06) 2.534
Direct band gap (HSE06) 2.639
Valence band maximum wrt. vacuum (HSE06) -5.814
Conduction band minimum wrt. vacuum (HSE06) -3.280

ZAgij ux uy uz
Px 0.56 -0.02 0.00
Py 0.24 0.13 0.00
Pz 0.00 -0.00 0.12
ZAgij ux uy uz
Px 0.26 -0.08 0.03
Py -0.05 0.32 -0.46
Pz 0.02 -0.10 0.16
ZSij ux uy uz
Px -0.35 -0.04 -0.09
Py -0.15 -0.84 -0.17
Pz -0.04 0.04 -0.07
ZSij ux uy uz
Px -0.35 -0.04 0.09
Py -0.15 -0.84 0.17
Pz 0.04 -0.04 -0.07
ZSij ux uy uz
Px -0.11 0.18 0.00
Py 0.10 1.22 0.00
Pz -0.00 0.00 -0.15
ZAgij ux uy uz
Px 0.56 -0.02 -0.00
Py 0.24 0.13 -0.00
Pz -0.00 0.00 0.12
ZAgij ux uy uz
Px 0.26 -0.08 -0.03
Py -0.05 0.32 0.46
Pz -0.02 0.10 0.16
ZSij ux uy uz
Px -0.35 -0.04 -0.09
Py -0.15 -0.84 -0.17
Pz -0.04 0.04 -0.07
ZSij ux uy uz
Px -0.35 -0.04 0.09
Py -0.15 -0.84 0.17
Pz 0.04 -0.04 -0.07
ZSij ux uy uz
Px -0.11 0.18 -0.00
Py 0.10 1.22 -0.00
Pz 0.00 -0.00 -0.15

Miscellaneous details
Unique ID 2Ag2S3-1
Number of atoms 10
Number of species 2
Formula Ag4S6
Reduced formula Ag2S3
Stoichiometry A2B3
Unit cell area [Å2] 61.223
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-bf83a55fce2a
Old uid Ag4S6-637212b8fae2
Space group (bulk in AA-stacking) P2/c
Space group number (bulk in AA-stacking) 13
Point group 2/m
Inversion symmetry Yes
Layer group number 7
Layer group p112/a
2D Bravais type Oblique (mp)
Thickness [Å] 3.384
Structure origin Wang23
Band gap (PBE) [eV] 1.476
Direct band gap (PBE) [eV] 1.579
Miscellaneous details
gap_dir_nosoc 1.582
Vacuum level [eV] 1.843
Fermi level wrt. vacuum (PBE) [eV] -4.363
Valence band maximum wrt. vacuum (PBE) [eV] -5.100
Conduction band minimum wrt. vacuum (PBE) [eV] -3.625
minhessianeig -0.003
Dynamically stable Yes
Band gap (HSE06) [eV] 2.534
Direct band gap (HSE06) [eV] 2.639
Fermi level wrt. vacuum (HSE) [eV] -4.547
Valence band maximum wrt. vacuum (HSE06) [eV] -5.814
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.280
Energy [eV] -35.145
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] 0.113
Heat of formation [eV/atom] 0.068