Structure info
Layer group pmma
Layer group number 41
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.078
Heat of formation [eV/atom] 0.003
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.308
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.497 0.000 0.000 Yes
2 0.000 9.053 0.000 Yes
3 -0.000 0.000 19.213 No
Lengths [Å] 4.497 9.053 19.213
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 41
Layer group pmma
Space group number (bulk in AA-stacking) 51
Space group (bulk in AA-stacking) Pmma
Point group mmm
Inversion symmetry Yes
Structure data
Formula S4Ag8
Stoichiometry AB2
Number of atoms 12
Unit cell area [Å2] 40.709
Thickness [Å] 4.168

S4Ag8 (4SAg2-2)
Heat of formation [eV/atom] 0.00
Energy above convex hull [eV/atom] 0.08
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

AB2/4SAg2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.21

Cij (N/m) xx yy xy
xx 39.04 3.19 -0.01
yy 2.96 71.27 0.01
xy -0.00 0.00 4.55
Stiffness tensor eigenvalues
Eigenvalue 0 4.55 N/m
Eigenvalue 1 38.75 N/m
Eigenvalue 2 71.56 N/m

Key values [eV]
Band gap (PBE) 0.308
Direct band gap (PBE) 0.932
Valence band maximum wrt. vacuum (PBE) -5.354
Conduction band minimum wrt. vacuum (PBE) -5.045
DOS BZ

Miscellaneous details
Unique ID 4SAg2-2
Number of atoms 12
Number of species 2
Formula S4Ag8
Reduced formula SAg2
Stoichiometry AB2
Unit cell area [Å2] 40.709
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S4Ag8-192f82ec6dbc
Old uid S4Ag8-b150ba28d50b
Space group (bulk in AA-stacking) Pmma
Space group number (bulk in AA-stacking) 51
Point group mmm
Inversion symmetry Yes
Layer group number 41
Layer group pmma
2D Bravais type Rectangular (op)
Thickness [Å] 4.168
Structure origin Wang23
Miscellaneous details
Band gap (PBE) [eV] 0.308
Direct band gap (PBE) [eV] 0.932
gap_dir_nosoc 0.939
Vacuum level [eV] 3.475
Fermi level wrt. vacuum (PBE) [eV] -5.200
Valence band maximum wrt. vacuum (PBE) [eV] -5.354
Conduction band minimum wrt. vacuum (PBE) [eV] -5.045
minhessianeig -0.208
Dynamically stable No
Energy [eV] -38.998
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] 0.078
Heat of formation [eV/atom] 0.003