| Structure info | |
|---|---|
| Layer group | pmaa |
| Layer group number | 38 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.013 |
| Heat of formation [eV/atom] | -0.426 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.356 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 38 |
| Layer group | pmaa |
| Space group number (bulk in AA-stacking) | 49 |
| Space group (bulk in AA-stacking) | Pccm |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag6Cl6 |
| Stoichiometry | AB |
| Number of atoms | 12 |
| Unit cell area [Å2] | 30.480 |
| Thickness [Å] | 6.110 |
| Ag6Cl6 (6AgCl-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.43 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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] | -0.80 |
| Cij (N/m) | xx | yy | xy |
| xx | 34.80 | 26.04 | 0.00 |
| yy | 25.98 | 40.30 | 0.00 |
| xy | 0.00 | 0.00 | 11.24 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 11.24 N/m |
| Eigenvalue 1 | 11.39 N/m |
| Eigenvalue 2 | 63.71 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.356 |
| Direct band gap (PBE) | 1.359 |
| Valence band maximum wrt. vacuum (PBE) | -5.616 |
| Conduction band minimum wrt. vacuum (PBE) | -4.260 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.54 |
| 1 | Ag | 0.54 |
| 2 | Ag | 0.54 |
| 3 | Ag | 0.54 |
| 4 | Ag | 0.57 |
| 5 | Ag | 0.57 |
| 6 | Cl | -0.54 |
| 7 | Cl | -0.54 |
| 8 | Cl | -0.54 |
| 9 | Cl | -0.54 |
| 10 | Cl | -0.56 |
| 11 | Cl | -0.56 |
| Miscellaneous details | |
|---|---|
| Unique ID | 6AgCl-2 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Ag6Cl6 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 30.480 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag6Cl6-5f3e3241f6c3 |
| Old uid | Ag6Cl6-6d6e8f8a481a |
| Space group (bulk in AA-stacking) | Pccm |
| Space group number (bulk in AA-stacking) | 49 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 38 |
| Layer group | pmaa |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 6.110 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.356 |
| Direct band gap (PBE) [eV] | 1.359 |
| gap_dir_nosoc | 1.380 |
| Vacuum level [eV] | 3.845 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.938 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.616 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.260 |
| minhessianeig | -0.803 |
| Dynamically stable | No |
| Energy [eV] | -32.860 |
| 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] | 0.013 |
| Heat of formation [eV/atom] | -0.426 |
