| 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 |
| 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 |
| 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 |
| 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 |
