| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.048 |
| Heat of formation [eV/atom] | -0.391 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.000 |
| Band gap (HSE06) [eV] | 3.462 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 20.044 |
| Thickness [Å] | 2.910 |
| Ag2Cl2 (2AgCl-7) | |
|---|---|
| Heat of formation [eV/atom] | -0.39 |
| Energy above convex hull [eV/atom] | 0.05 |
| 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] | -2.92 |
| Cij (N/m) | xx | yy | xy |
| xx | 11.47 | -2.74 | -0.00 |
| yy | -3.07 | 11.85 | -0.00 |
| xy | 0.00 | 0.00 | -0.92 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -0.92 N/m |
| Eigenvalue 1 | 8.75 N/m |
| Eigenvalue 2 | 14.57 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.000 |
| Direct band gap (PBE) | 2.000 |
| Valence band maximum wrt. vacuum (PBE) | -6.718 |
| Conduction band minimum wrt. vacuum (PBE) | -4.718 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.462 |
| Direct band gap (HSE06) | 3.462 |
| Valence band maximum wrt. vacuum (HSE06) | -7.888 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.426 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 2.95 m0 |
| Max eff. mass | 3.02 m0 |
| DOS eff. mass | 2.99 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.005 |
| Barrier height | > 8.7 meV |
| Distance to barrier | > 0.014 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.59 m0 |
| Max eff. mass | 0.59 m0 |
| DOS eff. mass | 0.59 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 49.3 meV |
| Distance to barrier | > 0.014 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.51 |
| 1 | Cl | -0.51 |
| 2 | Ag | 0.51 |
| 3 | Ag | 0.51 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.129 |
| Interband polarizability (y) [Å] | 1.129 |
| Interband polarizability (z) [Å] | 0.283 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 1.74 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCl-7 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Cl2 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 20.044 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgCl/Ag2Cl2-be4990592165 |
| Old uid | Ag2Cl2-be4990592165 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.910 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 2.000 |
| Direct band gap (PBE) [eV] | 2.000 |
| gap_dir_nosoc | 2.063 |
| Vacuum level [eV] | 2.369 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.718 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.718 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.718 |
| minhessianeig | -2.923 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 3.462 |
| Direct band gap (HSE06) [eV] | 3.462 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.157 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.888 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.426 |
| E_B | 1.744 |
| Interband polarizability (x) [Å] | 1.129 |
| Interband polarizability (y) [Å] | 1.129 |
| Interband polarizability (z) [Å] | 0.283 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -10.813 |
| Magnetic | No |
| 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] | 0.048 |
| Heat of formation [eV/atom] | -0.391 |
