Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.289
Heat of formation [eV/atom] 0.232
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.181 -0.000 0.000 Yes
2 -2.090 3.626 0.000 Yes
3 0.000 0.000 18.856 No
Lengths [Å] 4.181 4.186 18.856
Angles [°] 90.000 90.000 119.963

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula Ag2S2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 15.161
Thickness [Å] 3.086

Ag2S2 (2AgS-3)
Heat of formation [eV/atom] 0.23
Energy above convex hull [eV/atom] 0.29
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/2AgS/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 43.67 37.43 -0.08
yy 34.75 44.72 0.08
xy 0.08 -0.23 8.23
Stiffness tensor eigenvalues
Eigenvalue 0 8.18 N/m
Eigenvalue 1 8.18 N/m
Eigenvalue 2 80.26 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.738
DOS BZ

AB/2AgS/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 S -0.46
1 S -0.46
2 Ag 0.46
3 Ag 0.46

AB/2AgS/3/Raman.png
Mode Frequency (1/cm) Degeneracy
Mode 1 0.1 3
Mode 2 36.9 2
Mode 3 82.1 1
Mode 4 168.6 1
Mode 5 203.7 1
Mode 6 242.6 2
Mode 7 244.7 2

Miscellaneous details
Unique ID 2AgS-3
Number of atoms 4
Number of species 2
Formula Ag2S2
Reduced formula AgS
Stoichiometry AB
Unit cell area [Å2] 15.161
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgS/Ag2S2-b9a16934b03e
Old uid Ag2S2-b9a16934b03e
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Miscellaneous details
Thickness [Å] 3.086
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.066
Fermi level wrt. vacuum (PBE) [eV] -5.738
minhessianeig -0.000
Dynamically stable Yes
Energy [eV] -12.906
Magnetic No
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] 0.289
Heat of formation [eV/atom] 0.232