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