| Structure info | |
|---|---|
| Layer group | p112 |
| Layer group number | 3 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.086 |
| Heat of formation [eV/atom] | 0.029 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.096 |
| Band gap (HSE06) [eV] | 3.097 |
| 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 | Ag6S6 |
| Stoichiometry | AB |
| Number of atoms | 12 |
| Unit cell area [Å2] | 64.456 |
| Thickness [Å] | 3.872 |
| Ag6S6 (6AgS-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.03 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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] | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 9.28 | 0.40 | -3.48 |
| yy | -0.39 | 3.05 | 1.59 |
| xy | -3.06 | 2.04 | 3.28 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 0.71 N/m |
| Eigenvalue 1 | 4.12 N/m |
| Eigenvalue 2 | 10.78 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | 0.00 |
| y | -0.00 | -0.00 | 0.00 |
| z | 0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | 0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | 0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.096 |
| Direct band gap (PBE) | 2.098 |
| Valence band maximum wrt. vacuum (PBE) | -5.513 |
| Conduction band minimum wrt. vacuum (PBE) | -3.417 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.097 |
| Direct band gap (HSE06) | 3.098 |
| Valence band maximum wrt. vacuum (HSE06) | -6.208 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.111 |
| ZSij | ux | uy | uz |
| Px | -0.78 | -0.11 | -0.19 |
| Py | -0.02 | -0.49 | -0.02 |
| Pz | 0.01 | 0.05 | -0.09 |
| ZSij | ux | uy | uz |
| Px | -0.54 | -0.10 | 0.11 |
| Py | -0.04 | -0.37 | 0.08 |
| Pz | -0.03 | 0.01 | -0.13 |
| ZSij | ux | uy | uz |
| Px | 0.76 | 0.37 | -0.00 |
| Py | 0.27 | -0.19 | 0.00 |
| Pz | -0.00 | -0.00 | -0.06 |
| ZAgij | ux | uy | uz |
| Px | 0.54 | 0.04 | -0.30 |
| Py | -0.05 | 0.50 | 0.03 |
| Pz | -0.04 | -0.00 | 0.10 |
| ZAgij | ux | uy | uz |
| Px | 0.44 | 0.11 | -0.31 |
| Py | 0.18 | 0.34 | -0.22 |
| Pz | -0.11 | -0.06 | 0.16 |
| ZAgij | ux | uy | uz |
| Px | 0.29 | -0.32 | 0.11 |
| Py | -0.20 | 0.66 | -0.15 |
| Pz | 0.03 | -0.05 | 0.14 |
| ZSij | ux | uy | uz |
| Px | -0.79 | -0.11 | 0.19 |
| Py | -0.01 | -0.49 | 0.02 |
| Pz | -0.01 | -0.05 | -0.09 |
| ZSij | ux | uy | uz |
| Px | -0.54 | -0.10 | -0.11 |
| Py | -0.04 | -0.37 | -0.08 |
| Pz | 0.03 | -0.01 | -0.13 |
| ZSij | ux | uy | uz |
| Px | -0.65 | 0.40 | -0.00 |
| Py | -0.03 | -1.09 | 0.00 |
| Pz | 0.00 | 0.00 | -0.28 |
| ZAgij | ux | uy | uz |
| Px | 0.28 | -0.32 | -0.12 |
| Py | -0.20 | 0.66 | 0.14 |
| Pz | -0.03 | 0.05 | 0.14 |
| ZAgij | ux | uy | uz |
| Px | 0.54 | 0.04 | 0.30 |
| Py | -0.05 | 0.51 | -0.03 |
| Pz | 0.04 | 0.00 | 0.10 |
| ZAgij | ux | uy | uz |
| Px | 0.44 | 0.11 | 0.31 |
| Py | 0.19 | 0.33 | 0.22 |
| Pz | 0.11 | 0.06 | 0.16 |
| Miscellaneous details | |
|---|---|
| Unique ID | 6AgS-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Ag6S6 |
| Reduced formula | AgS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 64.456 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgS/Ag6S6-1fc7a408deeb |
| Old uid | Ag6S6-625f82e111a1 |
| 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] | 3.872 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 2.096 |
| Direct band gap (PBE) [eV] | 2.098 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 2.100 |
| Vacuum level [eV] | 2.151 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.465 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.513 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.417 |
| minhessianeig | -0.010 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.097 |
| Direct band gap (HSE06) [eV] | 3.098 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.659 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.208 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.111 |
| Energy [eV] | -41.154 |
| 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] | 0.086 |
| Heat of formation [eV/atom] | 0.029 |