| Structure info | |
|---|---|
| Layer group | p2/m11 |
| Layer group number | 14 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.120 |
| Heat of formation [eV/atom] | 0.063 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.962 |
| Band gap (HSE06) [eV] | 1.557 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 14 |
| Layer group | p2/m11 |
| Space group number (bulk in AA-stacking) | 10 |
| Space group (bulk in AA-stacking) | P2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 21.780 |
| Thickness [Å] | 2.441 |
| Ag2S2 (2AgS-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.06 |
| Energy above convex hull [eV/atom] | 0.12 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.78 | 0.35 | 0.00 |
| X | -2.14 | 0.36 | -0.00 |
| S | -3.10 | 1.15 | -0.00 |
| Y | 3.71 | 0.44 | 0.00 |
| kVBM | -3.10 | 1.15 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 3.66 | -0.58 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.48 | 0.78 | -0.00 |
| X | -2.56 | -0.03 | 0.00 |
| S | -2.12 | 0.42 | 0.00 |
| Y | -2.88 | 0.35 | -0.00 |
| kCBM | 0.56 | 0.57 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 27.48 | 3.52 | 0.00 |
| yy | 3.95 | 8.19 | -0.00 |
| xy | 0.00 | 0.00 | 4.89 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.89 N/m |
| Eigenvalue 1 | 7.49 N/m |
| Eigenvalue 2 | 28.18 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.962 |
| Direct band gap (PBE) | 1.355 |
| Valence band maximum wrt. vacuum (PBE) | -6.199 |
| Conduction band minimum wrt. vacuum (PBE) | -5.238 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.557 |
| Direct band gap (HSE06) | 1.891 |
| Valence band maximum wrt. vacuum (HSE06) | -6.838 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.281 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.33 m0 |
| Max eff. mass | 8.87 m0 |
| DOS eff. mass | 1.71 m0 |
| Crystal coordinates | [0.500, 0.500] |
| Warping parameter | -0.000 |
| Barrier height | > 8.9 meV |
| Distance to barrier | > 0.0234 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.41 m0 |
| Max eff. mass | 2.39 m0 |
| DOS eff. mass | 0.99 m0 |
| Crystal coordinates | [0.270, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 30.1 meV |
| Distance to barrier | > 0.0235 Å-1 |
| ZAgij | ux | uy | uz |
| Px | 0.19 | 0.00 | -0.00 |
| Py | 0.00 | 0.36 | 0.21 |
| Pz | 0.00 | 0.07 | 0.08 |
| ZAgij | ux | uy | uz |
| Px | 3.74 | -0.00 | -0.00 |
| Py | -0.00 | 0.35 | -0.36 |
| Pz | -0.00 | -0.07 | 0.05 |
| ZSij | ux | uy | uz |
| Px | -1.97 | 0.00 | -0.00 |
| Py | 0.00 | -0.35 | 0.07 |
| Pz | -0.00 | 0.00 | -0.07 |
| ZSij | ux | uy | uz |
| Px | -1.97 | -0.00 | 0.00 |
| Py | -0.00 | -0.35 | 0.07 |
| Pz | 0.00 | 0.00 | -0.07 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.30 |
| 1 | S | -0.40 |
| 2 | Ag | 0.49 |
| 3 | S | -0.40 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.557 |
| Interband polarizability (y) [Å] | 2.091 |
| Interband polarizability (z) [Å] | 0.284 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.65 |
| Phonons only (y) | 0.02 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 5.21 |
| Total (phonons + electrons) (y) | 2.11 |
| Total (phonons + electrons) (z) | 0.29 |
| Exciton binding energy (BSE) [eV] | 1.19 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.6 | 3 |
| Mode 2 | 56.5 | 1 |
| Mode 3 | 67.4 | 1 |
| Mode 4 | 116.1 | 1 |
| Mode 5 | 252.9 | 1 |
| Mode 6 | 261.1 | 1 |
| Mode 7 | 290.2 | 1 |
| Mode 8 | 329.5 | 1 |
| Mode 9 | 332.5 | 1 |
| Mode 10 | 342. | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgS-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2S2 |
| Reduced formula | AgS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 21.780 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgS/Ag2S2-ca95bca41f95 |
| Old uid | Ag2S2-ca95bca41f95 |
| Space group (bulk in AA-stacking) | P2/m |
| Space group number (bulk in AA-stacking) | 10 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 14 |
| Layer group | p2/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.441 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.962 |
| Direct band gap (PBE) [eV] | 1.355 |
| gap_dir_nosoc | 1.364 |
| Vacuum level [eV] | 2.343 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.718 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.199 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.238 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.557 |
| Direct band gap (HSE06) [eV] | 1.891 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.065 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.838 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.281 |
| E_B | 1.187 |
| Interband polarizability (x) [Å] | 4.557 |
| Interband polarizability (y) [Å] | 2.091 |
| Interband polarizability (z) [Å] | 0.284 |
| Static polarizability (phonons) (x) [Å] | 0.649 |
| Static polarizability (phonons + electrons) (x) [Å] | 5.206 |
| Static polarizability (phonons) (y) [Å] | 0.020 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.111 |
| Static polarizability (phonons) (z) [Å] | 0.002 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.286 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -13.582 |
| 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] | 0.120 |
| Heat of formation [eV/atom] | 0.063 |
