Structure info
Layer group p2_1/b11
Layer group number 17
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.104
Heat of formation [eV/atom] 0.066
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.883 -0.000 0.000 Yes
2 0.000 6.039 0.000 Yes
3 0.000 0.000 16.359 No
Lengths [Å] 5.883 6.039 16.359
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 17
Layer group p2_1/b11
Space group number (bulk in AA-stacking) 14
Space group (bulk in AA-stacking) P2_1/c
Point group 2/m
Inversion symmetry Yes
Structure data
Formula Ag2S4
Stoichiometry AB2
Number of atoms 6
Unit cell area [Å2] 35.525
Thickness [Å] 1.119

Ag2S4 (2AgS2-1)
Heat of formation [eV/atom] 0.07
Energy above convex hull [eV/atom] 0.10
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

AB2/2AgS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.12

Cij (N/m) xx yy xy
xx 23.36 7.95 -0.00
yy 8.30 26.92 -0.00
xy 0.00 0.00 21.78
Stiffness tensor eigenvalues
Eigenvalue 0 16.83 N/m
Eigenvalue 1 21.78 N/m
Eigenvalue 2 33.46 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.838
DOS BZ

AB2/2AgS2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.47
1 Ag 0.47
2 S -0.23
3 S -0.23
4 S -0.24
5 S -0.24

AB2/2AgS2/1/rpa-pol-x.png AB2/2AgS2/1/rpa-pol-z.png
AB2/2AgS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 14.530
Interband polarizability (y) [Å] 18.955
Interband polarizability (z) [Å] 0.223
Plasma frequency (x) [eV Å0.5] 4.134
Plasma frequency (y) [eV Å0.5] 6.088

Miscellaneous details
Unique ID 2AgS2-1
Number of atoms 6
Number of species 2
Formula Ag2S4
Reduced formula AgS2
Stoichiometry AB2
Unit cell area [Å2] 35.525
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgS2/Ag2S4-6f1b5ccc63c1
Old uid Ag2S4-6f1b5ccc63c1
Space group (bulk in AA-stacking) P2_1/c
Space group number (bulk in AA-stacking) 14
Point group 2/m
Inversion symmetry Yes
Layer group number 17
Layer group p2_1/b11
2D Bravais type Rectangular (op)
Thickness [Å] 1.119
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 2.215
Fermi level wrt. vacuum (PBE) [eV] -4.838
minhessianeig -0.122
Dynamically stable No
Interband polarizability (x) [Å] 14.530
Interband polarizability (y) [Å] 18.955
Interband polarizability (z) [Å] 0.223
Plasma frequency (x) [eV Å0.5] 4.134
Plasma frequency (y) [eV Å0.5] 6.088
Energy [eV] -21.594
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] 0.104
Heat of formation [eV/atom] 0.066