| Structure info | |
|---|---|
| Layer group | pmma |
| Layer group number | 41 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.034 |
| Heat of formation [eV/atom] | -0.041 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.999 |
| Band gap (HSE06) [eV] | 2.906 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 41 |
| Layer group | pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Space group (bulk in AA-stacking) | Pmma |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag4S2 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 30.637 |
| Thickness [Å] | 3.487 |
| S2Ag4 (2SAg2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.04 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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 | 64.25 | 2.23 | -0.02 |
| yy | 2.20 | 2.84 | 0.01 |
| xy | -0.06 | -0.00 | 6.53 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.76 N/m |
| Eigenvalue 1 | 6.53 N/m |
| Eigenvalue 2 | 64.33 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.999 |
| Direct band gap (PBE) | 2.004 |
| Valence band maximum wrt. vacuum (PBE) | -5.699 |
| Conduction band minimum wrt. vacuum (PBE) | -3.700 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.906 |
| Direct band gap (HSE06) | 2.925 |
| Valence band maximum wrt. vacuum (HSE06) | -6.538 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.631 |
| ZSij | ux | uy | uz |
| Px | -1.16 | 0.00 | -0.00 |
| Py | -0.00 | -0.92 | 0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| ZAgij | ux | uy | uz |
| Px | 0.08 | 0.00 | -0.00 |
| Py | 0.00 | 0.58 | -0.54 |
| Pz | -0.00 | -0.12 | 0.12 |
| ZAgij | ux | uy | uz |
| Px | 1.08 | -0.00 | 0.00 |
| Py | 0.00 | 0.34 | -0.00 |
| Pz | 0.00 | -0.00 | 0.13 |
| ZSij | ux | uy | uz |
| Px | -1.16 | 0.00 | -0.00 |
| Py | -0.00 | -0.92 | 0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| ZAgij | ux | uy | uz |
| Px | 0.08 | 0.00 | 0.00 |
| Py | 0.00 | 0.58 | 0.54 |
| Pz | 0.00 | 0.12 | 0.12 |
| ZAgij | ux | uy | uz |
| Px | 1.08 | -0.00 | 0.00 |
| Py | 0.00 | 0.34 | -0.00 |
| Pz | 0.00 | -0.00 | 0.13 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.54 |
| 1 | S | -0.54 |
| 2 | Ag | 0.23 |
| 3 | Ag | 0.23 |
| 4 | Ag | 0.30 |
| 5 | Ag | 0.30 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.525 |
| Interband polarizability (y) [Å] | 1.506 |
| Interband polarizability (z) [Å] | 0.320 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.14 |
| Phonons only (y) | 0.47 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 2.66 |
| Total (phonons + electrons) (y) | 1.97 |
| Total (phonons + electrons) (z) | 0.34 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SAg2-2 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag4S2 |
| Reduced formula | Ag2S |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 30.637 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SAg2/S2Ag4-3ce53379e403 |
| Old uid | S2Ag4-76e73a43a5db |
| Space group (bulk in AA-stacking) | Pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 41 |
| Layer group | pmma |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.487 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.999 |
| Direct band gap (PBE) [eV] | 2.004 |
| gap_dir_nosoc | 2.020 |
| Vacuum level [eV] | 2.345 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.699 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.699 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.700 |
| Miscellaneous details | |
|---|---|
| minhessianeig | 0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.906 |
| Direct band gap (HSE06) [eV] | 2.925 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.084 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.538 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.631 |
| Interband polarizability (x) [Å] | 2.525 |
| Interband polarizability (y) [Å] | 1.506 |
| Interband polarizability (z) [Å] | 0.320 |
| Static polarizability (phonons) (x) [Å] | 0.136 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.661 |
| Static polarizability (phonons) (y) [Å] | 0.466 |
| Static polarizability (phonons + electrons) (y) [Å] | 1.972 |
| Static polarizability (phonons) (z) [Å] | 0.017 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.337 |
| Energy [eV] | -19.763 |
| 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] | 0.034 |
| Heat of formation [eV/atom] | -0.041 |
