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Structure info
Layer group pbma
Layer group number 45
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.002
Heat of formation [eV/atom] -0.073
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 2.028
Band gap (HSE06) [eV] 2.973
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 9.714 -0.000 0.000 Yes
2 0.000 5.888 0.000 Yes
3 0.000 -0.000 18.899 No
Lengths [Å] 9.714 5.888 18.899
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 45
Layer group pbma
Space group number (bulk in AA-stacking) 57
Space group (bulk in AA-stacking) Pbcm
Point group mmm
Inversion symmetry Yes
Structure data
Formula S4Ag8
Stoichiometry AB2
Number of atoms 12
Unit cell area [Å2] 57.198
Thickness [Å] 3.715

S4Ag8 (4SAg2-1)
Heat of formation [eV/atom] -0.07
Energy above convex hull [eV/atom] 0.00
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

AB2/4SAg2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 3.71 -0.84 -0.00
yy -1.05 27.05 -0.00
xy 0.00 -0.00 21.44
Stiffness tensor eigenvalues
Eigenvalue 0 3.67 N/m
Eigenvalue 1 21.44 N/m
Eigenvalue 2 27.09 N/m

Key values [eV]
Band gap (PBE) 2.028
Direct band gap (PBE) 2.028
Valence band maximum wrt. vacuum (PBE) -5.754
Conduction band minimum wrt. vacuum (PBE) -3.726
DOS BZ

Key values [eV]
Band gap (HSE06) 2.973
Direct band gap (HSE06) 2.973
Valence band maximum wrt. vacuum (HSE06) -6.631
Conduction band minimum wrt. vacuum (HSE06) -3.658

ZAgij ux uy uz
Px 0.29 0.23 0.41
Py 0.13 0.65 0.48
Pz 0.07 0.13 0.16
ZAgij ux uy uz
Px 0.29 -0.23 0.41
Py -0.13 0.65 -0.48
Pz 0.07 -0.13 0.16
ZAgij ux uy uz
Px 0.63 -0.32 0.00
Py -0.50 0.64 -0.00
Pz 0.00 -0.00 0.07
ZAgij ux uy uz
Px 0.63 0.32 0.00
Py 0.50 0.64 0.00
Pz 0.00 0.00 0.06
ZSij ux uy uz
Px -0.91 -0.00 0.37
Py -0.00 -1.29 -0.00
Pz 0.07 0.00 -0.22
ZSij ux uy uz
Px -0.91 0.00 0.37
Py 0.00 -1.29 0.00
Pz 0.07 -0.00 -0.22
ZAgij ux uy uz
Px 0.29 0.23 -0.41
Py 0.13 0.65 -0.48
Pz -0.07 -0.13 0.16
ZAgij ux uy uz
Px 0.29 -0.23 -0.41
Py -0.13 0.65 0.48
Pz -0.07 0.13 0.16
ZAgij ux uy uz
Px 0.63 0.32 0.00
Py 0.50 0.64 0.00
Pz 0.00 -0.00 0.07
ZAgij ux uy uz
Px 0.63 -0.32 0.00
Py -0.50 0.64 -0.00
Pz 0.00 0.00 0.06
ZSij ux uy uz
Px -0.91 -0.00 -0.37
Py -0.00 -1.29 0.00
Pz -0.07 -0.00 -0.22
ZSij ux uy uz
Px -0.91 0.00 -0.37
Py 0.00 -1.29 -0.00
Pz -0.07 0.00 -0.22

Miscellaneous details
Unique ID 4SAg2-1
Number of atoms 12
Number of species 2
Formula S4Ag8
Reduced formula SAg2
Stoichiometry AB2
Unit cell area [Å2] 57.198
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S4Ag8-ecbca960fa40
Old uid S4Ag8-8998896c4f0f
Space group (bulk in AA-stacking) Pbcm
Space group number (bulk in AA-stacking) 57
Point group mmm
Inversion symmetry Yes
Layer group number 45
Layer group pbma
2D Bravais type Rectangular (op)
Thickness [Å] 3.715
Structure origin Wang23
Band gap (PBE) [eV] 2.028
Direct band gap (PBE) [eV] 2.028
Miscellaneous details
gap_dir_nosoc 2.043
Vacuum level [eV] 2.450
Fermi level wrt. vacuum (PBE) [eV] -4.740
Valence band maximum wrt. vacuum (PBE) [eV] -5.754
Conduction band minimum wrt. vacuum (PBE) [eV] -3.726
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 2.973
Direct band gap (HSE06) [eV] 2.973
Fermi level wrt. vacuum (HSE) [eV] -5.145
Valence band maximum wrt. vacuum (HSE06) [eV] -6.631
Conduction band minimum wrt. vacuum (HSE06) [eV] -3.658
Energy [eV] -39.913
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] 0.002
Heat of formation [eV/atom] -0.073