Structure info
Layer group p112
Layer group number 3
Structure origin Wang23
Stability
Energy above convex hull [eV/atom] 0.135
Heat of formation [eV/atom] 0.090
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 6.235 0.632 0.000 Yes
2 0.449 5.578 0.000 Yes
3 0.000 -0.000 19.742 No
Lengths [Å] 6.267 5.596 19.742
Angles [°] 90.000 90.000 79.618

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 Ag4S6
Stoichiometry A2B3
Number of atoms 10
Unit cell area [Å2] 34.493
Thickness [Å] 4.676

Ag4S6 (2Ag2S3-4)
Heat of formation [eV/atom] 0.09
Energy above convex hull [eV/atom] 0.13
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

A2B3/2Ag2S3/4/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.31

Cij (N/m) xx yy xy
xx 5.87 3.31 2.50
yy 3.28 33.40 0.40
xy 2.00 0.47 13.62
Stiffness tensor eigenvalues
Eigenvalue 0 4.94 N/m
Eigenvalue 1 14.14 N/m
Eigenvalue 2 33.81 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.171
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Ag 0.40
1 Ag 0.37
2 Ag 0.38
3 Ag 0.38
4 S -0.25
5 S -0.26
6 S -0.26
7 S -0.25
8 S -0.25
9 S -0.27

Miscellaneous details
Unique ID 2Ag2S3-4
Number of atoms 10
Number of species 2
Formula Ag4S6
Reduced formula Ag2S3
Stoichiometry A2B3
Unit cell area [Å2] 34.493
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Ag2S3/Ag4S6-cae1166374a0
Old uid Ag4S6-595800a91b89
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] 4.676
Miscellaneous details
Structure origin Wang23
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.166
Fermi level wrt. vacuum (PBE) [eV] -5.171
minhessianeig -0.306
Dynamically stable No
Energy [eV] -34.930
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] 0.135
Heat of formation [eV/atom] 0.090