| Structure info | |
|---|---|
| Layer group | pm2m |
| Layer group number | 27 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.439 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.937 |
| Band gap (HSE06) [eV] | 3.209 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 27 |
| Layer group | pm2m |
| Space group number (bulk in AA-stacking) | 25 |
| Space group (bulk in AA-stacking) | Pmm2 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag3Cl3 |
| Stoichiometry | AB |
| Number of atoms | 6 |
| Unit cell area [Å2] | 23.704 |
| Thickness [Å] | 4.876 |
| Ag3Cl3 (3AgCl-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.44 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ag3Cl3, (3AgCl-1) | -0.44 eV/atom |
| Ag2Cl2 (2AgCl-1) | -0.44 eV/atom |
| Ag6Cl6 (6AgCl-1) | -0.43 eV/atom |
| Ag4Cl4 (4AgCl-1) | -0.43 eV/atom |
| Ag3Cl3 (3AgCl-2) | -0.43 eV/atom |
| Ag6Cl6 (6AgCl-2) | -0.43 eV/atom |
| Ag12Cl12 (12AgCl-1) | -0.43 eV/atom |
| Ag2Cl2 (2AgCl-2) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-3) | -0.42 eV/atom |
| Ag6Cl6 (6AgCl-4) | -0.42 eV/atom |
| Ag3Cl3 (3AgCl-3) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-2) | -0.42 eV/atom |
| Ag4Cl4 (4AgCl-3) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-3) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-1) | -0.41 eV/atom |
| Ag2Cl2 (2AgCl-4) | -0.41 eV/atom |
| Ag16Cl16 (16AgCl-1) | -0.41 eV/atom |
| Ag8Cl8 (8AgCl-2) | -0.40 eV/atom |
| AgCl (1AgCl-1) | -0.40 eV/atom |
| Ag3Cl3 (3AgCl-4) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-5) | -0.40 eV/atom |
| Ag2Cl2 (2AgCl-6) | -0.39 eV/atom |
| Ag2Cl2 (2AgCl-7) | -0.39 eV/atom |
| Ag4Cl4 (4AgCl-4) | -0.38 eV/atom |
| Ag2Cl4 (2AgCl2-1) | -0.36 eV/atom |
| Ag4Cl8 (4AgCl2-1) | -0.36 eV/atom |
| AgCl2 (1AgCl2-1) | -0.29 eV/atom |
| Ag4Cl8 (4AgCl2-2) | -0.28 eV/atom |
| AgCl2 (1AgCl2-2) | -0.20 eV/atom |
| AgCl3 (1AgCl3-1) | -0.18 eV/atom |
| AgCl2 (1AgCl2-3) | -0.17 eV/atom |
| Ag2Cl6 (2AgCl3-1) | -0.15 eV/atom |
| Ag2Cl6 (2AgCl3-2) | -0.04 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 11.09 | 10.40 | 0.02 |
| yy | 9.99 | 20.36 | 0.14 |
| xy | 0.00 | -0.00 | 2.76 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.76 N/m |
| Eigenvalue 1 | 4.53 N/m |
| Eigenvalue 2 | 26.92 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.07 | 0.14 | 0.00 |
| y | 0.00 | 0.00 | 0.16 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.11 | 0.00 |
| y | 0.00 | 0.00 | -0.13 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.937 |
| Direct band gap (PBE) | 1.937 |
| Valence band maximum wrt. vacuum (PBE) | -6.430 |
| Conduction band minimum wrt. vacuum (PBE) | -4.493 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.209 |
| Direct band gap (HSE06) | 3.209 |
| Valence band maximum wrt. vacuum (HSE06) | -7.579 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.370 |
| ZAgij | ux | uy | uz |
| Px | 1.07 | 0.00 | 0.41 |
| Py | -0.00 | 1.49 | 0.00 |
| Pz | 0.11 | 0.00 | 0.30 |
| ZAgij | ux | uy | uz |
| Px | 1.13 | 0.00 | -0.00 |
| Py | 0.00 | 0.95 | -0.00 |
| Pz | -0.00 | -0.00 | 0.46 |
| ZClij | ux | uy | uz |
| Px | -0.67 | 0.00 | -0.05 |
| Py | 0.00 | -1.43 | 0.00 |
| Pz | 0.02 | 0.00 | -0.41 |
| ZAgij | ux | uy | uz |
| Px | 1.07 | -0.00 | -0.41 |
| Py | 0.00 | 1.49 | 0.00 |
| Pz | -0.11 | 0.00 | 0.30 |
| ZClij | ux | uy | uz |
| Px | -0.67 | -0.00 | 0.05 |
| Py | -0.00 | -1.43 | 0.00 |
| Pz | -0.02 | 0.00 | -0.41 |
| ZClij | ux | uy | uz |
| Px | -1.93 | 0.00 | -0.00 |
| Py | -0.00 | -1.07 | 0.00 |
| Pz | -0.00 | 0.00 | -0.25 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.49 |
| 1 | Ag | 0.50 |
| 2 | Ag | 0.50 |
| 3 | Cl | -0.48 |
| 4 | Cl | -0.48 |
| 5 | Cl | -0.53 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.430 |
| Interband polarizability (y) [Å] | 1.618 |
| Interband polarizability (z) [Å] | 0.387 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.25 |
| Phonons only (y) | 2.69 |
| Phonons only (z) | 0.09 |
| Total (phonons + electrons) (x) | 3.68 |
| Total (phonons + electrons) (y) | 4.30 |
| Total (phonons + electrons) (z) | 0.47 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3AgCl-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag3Cl3 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 23.704 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag3Cl3-b57fe3cdff10 |
| Old uid | Ag3Cl3-ba44b1cf68bb |
| Space group (bulk in AA-stacking) | Pmm2 |
| Space group number (bulk in AA-stacking) | 25 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 27 |
| Layer group | pm2m |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.876 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.937 |
| Direct band gap (PBE) [eV] | 1.937 |
| gap_dir_nosoc | 1.961 |
| Vacuum level [eV] | 2.731 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.461 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.430 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.493 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.002 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.209 |
| Direct band gap (HSE06) [eV] | 3.209 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.974 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.579 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.370 |
| Interband polarizability (x) [Å] | 1.430 |
| Interband polarizability (y) [Å] | 1.618 |
| Interband polarizability (z) [Å] | 0.387 |
| Static polarizability (phonons) (x) [Å] | 2.253 |
| Static polarizability (phonons + electrons) (x) [Å] | 3.683 |
| Static polarizability (phonons) (y) [Å] | 2.685 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.304 |
| Static polarizability (phonons) (z) [Å] | 0.087 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.474 |
| Energy [eV] | -16.506 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.439 |
