| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.019 |
| Heat of formation [eV/atom] | -0.420 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.398 |
| Band gap (HSE06) [eV] | 3.705 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag6Cl6 |
| Stoichiometry | AB |
| Number of atoms | 12 |
| Unit cell area [Å2] | 56.283 |
| Thickness [Å] | 5.818 |
| Ag6Cl6 (6AgCl-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.42 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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 | 4.84 | -2.25 | 0.00 |
| yy | -1.07 | 4.72 | 0.00 |
| xy | -0.00 | 0.00 | 1.33 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.33 N/m |
| Eigenvalue 1 | 3.23 N/m |
| Eigenvalue 2 | 6.34 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.398 |
| Direct band gap (PBE) | 2.497 |
| Valence band maximum wrt. vacuum (PBE) | -6.651 |
| Conduction band minimum wrt. vacuum (PBE) | -4.253 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.705 |
| Direct band gap (HSE06) | 3.825 |
| Valence band maximum wrt. vacuum (HSE06) | -7.752 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.047 |
| ZAgij | ux | uy | uz |
| Px | 0.65 | 0.00 | 0.53 |
| Py | 0.00 | 1.17 | -0.00 |
| Pz | 0.15 | -0.00 | 0.40 |
| ZAgij | ux | uy | uz |
| Px | 0.65 | 0.00 | -0.53 |
| Py | 0.00 | 1.17 | 0.00 |
| Pz | -0.15 | 0.00 | 0.40 |
| ZAgij | ux | uy | uz |
| Px | 1.15 | 0.00 | -0.00 |
| Py | 0.00 | 1.16 | -0.00 |
| Pz | -0.00 | -0.00 | 0.20 |
| ZClij | ux | uy | uz |
| Px | -0.96 | 0.00 | 0.40 |
| Py | -0.00 | -1.27 | 0.00 |
| Pz | 0.15 | 0.00 | -0.28 |
| ZClij | ux | uy | uz |
| Px | -0.96 | 0.00 | -0.40 |
| Py | -0.00 | -1.27 | -0.00 |
| Pz | -0.15 | -0.00 | -0.28 |
| ZClij | ux | uy | uz |
| Px | -0.53 | 0.00 | 0.00 |
| Py | -0.00 | -0.97 | 0.00 |
| Pz | -0.00 | 0.00 | -0.44 |
| ZAgij | ux | uy | uz |
| Px | 0.65 | -0.00 | 0.53 |
| Py | -0.00 | 1.17 | 0.00 |
| Pz | 0.15 | 0.00 | 0.40 |
| ZAgij | ux | uy | uz |
| Px | 0.65 | -0.00 | -0.53 |
| Py | -0.00 | 1.17 | -0.00 |
| Pz | -0.15 | -0.00 | 0.40 |
| ZAgij | ux | uy | uz |
| Px | 1.15 | 0.00 | 0.00 |
| Py | 0.00 | 1.16 | 0.00 |
| Pz | 0.00 | 0.00 | 0.20 |
| ZClij | ux | uy | uz |
| Px | -0.96 | -0.00 | 0.40 |
| Py | 0.00 | -1.27 | -0.00 |
| Pz | 0.15 | -0.00 | -0.28 |
| ZClij | ux | uy | uz |
| Px | -0.96 | -0.00 | -0.40 |
| Py | 0.00 | -1.27 | 0.00 |
| Pz | -0.15 | 0.00 | -0.28 |
| ZClij | ux | uy | uz |
| Px | -0.53 | -0.00 | 0.00 |
| Py | -0.00 | -0.97 | -0.00 |
| Pz | 0.00 | -0.00 | -0.44 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.49 |
| 1 | Ag | 0.49 |
| 2 | Ag | 0.49 |
| 3 | Ag | 0.49 |
| 4 | Ag | 0.47 |
| 5 | Ag | 0.47 |
| 6 | Cl | -0.49 |
| 7 | Cl | -0.49 |
| 8 | Cl | -0.49 |
| 9 | Cl | -0.49 |
| 10 | Cl | -0.48 |
| 11 | Cl | -0.48 |
| Miscellaneous details | |
|---|---|
| Unique ID | 6AgCl-4 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Ag6Cl6 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 56.283 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgCl/Ag6Cl6-5ea4d453fd49 |
| Old uid | Ag6Cl6-a5b7b152a4a3 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.818 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 2.398 |
| Direct band gap (PBE) [eV] | 2.497 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 2.530 |
| Vacuum level [eV] | 2.209 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.452 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.651 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.253 |
| minhessianeig | -0.002 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.705 |
| Direct band gap (HSE06) [eV] | 3.825 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.900 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.752 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.047 |
| Energy [eV] | -32.790 |
| 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] | 0.019 |
| Heat of formation [eV/atom] | -0.420 |