| Structure info | |
|---|---|
| Layer group | cmme |
| Layer group number | 48 |
| Structure origin | Lyngby22_LDP |
| 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] | 2.521 |
| Band gap (HSE06) [eV] | 3.807 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 48 |
| Layer group | cmme |
| Space group number (bulk in AA-stacking) | 67 |
| Space group (bulk in AA-stacking) | Cmme |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 21.310 |
| Thickness [Å] | 3.168 |
| Ag2Cl2 (2AgCl-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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.10 | -0.00 | -1.71 |
| X | -0.88 | -0.78 | -1.17 |
| A1 | -0.65 | -0.08 | -1.08 |
| Y | -0.59 | -0.33 | -1.07 |
| kVBM | -0.10 | -0.00 | -1.71 |
| xx | yy | xy | |
| Band gap [eV] | 0.53 | 0.58 | 2.56 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.43 | 0.58 | 0.85 |
| X | 1.59 | 1.90 | 0.79 |
| A1 | 1.65 | 2.18 | -0.09 |
| Y | 1.35 | 1.59 | -2.02 |
| kCBM | 0.43 | 0.58 | 0.85 |
| Cij (N/m) | xx | yy | xy |
| xx | 5.70 | 4.05 | 2.30 |
| yy | 4.51 | 5.25 | 2.30 |
| xy | 2.20 | 2.69 | 7.09 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.20 N/m |
| Eigenvalue 1 | 4.82 N/m |
| Eigenvalue 2 | 12.03 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.521 |
| Direct band gap (PBE) | 2.521 |
| Valence band maximum wrt. vacuum (PBE) | -6.418 |
| Conduction band minimum wrt. vacuum (PBE) | -3.897 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.807 |
| Direct band gap (HSE06) | 3.807 |
| Valence band maximum wrt. vacuum (HSE06) | -7.460 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.653 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.52 m0 |
| Max eff. mass | 0.87 m0 |
| DOS eff. mass | 0.67 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 32.5 meV |
| Distance to barrier | > 0.0138 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.86 m0 |
| Max eff. mass | 1.54 m0 |
| DOS eff. mass | 1.15 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 18.6 meV |
| Distance to barrier | > 0.0138 Å-1 |
| ZClij | ux | uy | uz |
| Px | -0.94 | 0.12 | 0.00 |
| Py | 0.12 | -0.94 | 0.00 |
| Pz | 0.00 | 0.00 | -0.24 |
| ZAgij | ux | uy | uz |
| Px | 0.94 | -0.12 | -0.30 |
| Py | -0.12 | 0.94 | 0.30 |
| Pz | -0.10 | 0.10 | 0.24 |
| ZAgij | ux | uy | uz |
| Px | 0.94 | -0.12 | 0.30 |
| Py | -0.12 | 0.94 | -0.30 |
| Pz | 0.10 | -0.10 | 0.24 |
| ZClij | ux | uy | uz |
| Px | -0.94 | 0.12 | -0.00 |
| Py | 0.12 | -0.94 | -0.00 |
| Pz | -0.00 | 0.00 | -0.24 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.46 |
| 1 | Ag | 0.46 |
| 2 | Ag | 0.46 |
| 3 | Cl | -0.46 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.077 |
| Interband polarizability (y) [Å] | 1.077 |
| Interband polarizability (z) [Å] | 0.277 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.74 |
| Phonons only (y) | 1.73 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 2.81 |
| Total (phonons + electrons) (y) | 2.81 |
| Total (phonons + electrons) (z) | 0.29 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCl-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Cl2 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 21.310 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgCl/Ag2Cl2-7fd755c06dec |
| Old uid | Ag2Cl2-35446859c8c8 |
| Space group (bulk in AA-stacking) | Cmme |
| Space group number (bulk in AA-stacking) | 67 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 48 |
| Layer group | cmme |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.168 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 2.521 |
| Direct band gap (PBE) [eV] | 2.521 |
| gap_dir_nosoc | 2.535 |
| Vacuum level [eV] | 1.225 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.158 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.418 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.897 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.807 |
| Direct band gap (HSE06) [eV] | 3.807 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.557 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.460 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.653 |
| Interband polarizability (x) [Å] | 1.077 |
| Interband polarizability (y) [Å] | 1.077 |
| Interband polarizability (z) [Å] | 0.277 |
| Static polarizability (phonons) (x) [Å] | 1.738 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.815 |
| Static polarizability (phonons) (y) [Å] | 1.730 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.807 |
| Static polarizability (phonons) (z) [Å] | 0.016 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.293 |
| Energy [eV] | -11.004 |
| 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 |
