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Structure info
Layer group p112
Layer group number 3
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.086
Heat of formation [eV/atom] 0.029
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.096
Band gap (HSE06) [eV] 3.097
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 11.405 -2.062 0.000 Yes
2 -6.429 6.814 0.000 Yes
3 -0.000 0.000 18.920 No
Lengths [Å] 11.590 9.368 18.920
Angles [°] 90.000 90.000 143.583

Symmetries
2D Bravais type Oblique (mp)
Layer group number 3
Layer group p112
Space group number (bulk in AA-stacking) 3
Space group (bulk in AA-stacking) P2
Point group 2
Inversion symmetry No
Structure data
Formula Ag6S6
Stoichiometry AB
Number of atoms 12
Unit cell area [Å2] 64.456
Thickness [Å] 3.872

Ag6S6 (6AgS-1)
Heat of formation [eV/atom] 0.03
Energy above convex hull [eV/atom] 0.09
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/6AgS/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.01

Cij (N/m) xx yy xy
xx 9.28 0.40 -3.48
yy -0.39 3.05 1.59
xy -3.06 2.04 3.28
Stiffness tensor eigenvalues
Eigenvalue 0 0.71 N/m
Eigenvalue 1 4.12 N/m
Eigenvalue 2 10.78 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 -0.00
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) 2.096
Direct band gap (PBE) 2.098
Valence band maximum wrt. vacuum (PBE) -5.513
Conduction band minimum wrt. vacuum (PBE) -3.417
DOS BZ

Key values [eV]
Band gap (HSE06) 3.097
Direct band gap (HSE06) 3.098
Valence band maximum wrt. vacuum (HSE06) -6.208
Conduction band minimum wrt. vacuum (HSE06) -3.111

ZSij ux uy uz
Px -0.78 -0.11 -0.19
Py -0.02 -0.49 -0.02
Pz 0.01 0.05 -0.09
ZSij ux uy uz
Px -0.54 -0.10 0.11
Py -0.04 -0.37 0.08
Pz -0.03 0.01 -0.13
ZSij ux uy uz
Px 0.76 0.37 -0.00
Py 0.27 -0.19 0.00
Pz -0.00 -0.00 -0.06
ZAgij ux uy uz
Px 0.54 0.04 -0.30
Py -0.05 0.50 0.03
Pz -0.04 -0.00 0.10
ZAgij ux uy uz
Px 0.44 0.11 -0.31
Py 0.18 0.34 -0.22
Pz -0.11 -0.06 0.16
ZAgij ux uy uz
Px 0.29 -0.32 0.11
Py -0.20 0.66 -0.15
Pz 0.03 -0.05 0.14
ZSij ux uy uz
Px -0.79 -0.11 0.19
Py -0.01 -0.49 0.02
Pz -0.01 -0.05 -0.09
ZSij ux uy uz
Px -0.54 -0.10 -0.11
Py -0.04 -0.37 -0.08
Pz 0.03 -0.01 -0.13
ZSij ux uy uz
Px -0.65 0.40 -0.00
Py -0.03 -1.09 0.00
Pz 0.00 0.00 -0.28
ZAgij ux uy uz
Px 0.28 -0.32 -0.12
Py -0.20 0.66 0.14
Pz -0.03 0.05 0.14
ZAgij ux uy uz
Px 0.54 0.04 0.30
Py -0.05 0.51 -0.03
Pz 0.04 0.00 0.10
ZAgij ux uy uz
Px 0.44 0.11 0.31
Py 0.19 0.33 0.22
Pz 0.11 0.06 0.16

Miscellaneous details
Unique ID 6AgS-1
Number of atoms 12
Number of species 2
Formula Ag6S6
Reduced formula AgS
Stoichiometry AB
Unit cell area [Å2] 64.456
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgS/Ag6S6-1fc7a408deeb
Old uid Ag6S6-625f82e111a1
Space group (bulk in AA-stacking) P2
Space group number (bulk in AA-stacking) 3
Point group 2
Inversion symmetry No
Layer group number 3
Layer group p112
2D Bravais type Oblique (mp)
Thickness [Å] 3.872
Structure origin Wang23
Band gap (PBE) [eV] 2.096
Direct band gap (PBE) [eV] 2.098
Miscellaneous details
gap_dir_nosoc 2.100
Vacuum level [eV] 2.151
Fermi level wrt. vacuum (PBE) [eV] -4.465
Valence band maximum wrt. vacuum (PBE) [eV] -5.513
Conduction band minimum wrt. vacuum (PBE) [eV] -3.417
minhessianeig -0.010
Dynamically stable Yes
Band gap (HSE06) [eV] 3.097
Direct band gap (HSE06) [eV] 3.098
Fermi level wrt. vacuum (HSE) [eV] -4.659
Valence band maximum wrt. vacuum (HSE06) [eV] -6.208
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.111
Energy [eV] -41.154
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] 0.086
Heat of formation [eV/atom] 0.029