| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.018 |
| Heat of formation [eV/atom] | -0.421 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.569 |
| Band gap (HSE06) [eV] | 3.050 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 16.839 |
| Thickness [Å] | 3.287 |
| Ag2Cl2 (2AgCl-2) | |
|---|---|
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.75 | -2.01 | -0.01 |
| X | 1.85 | 1.52 | -0.03 |
| A1 | 1.78 | 1.58 | 0.08 |
| Y | 1.03 | 0.93 | -0.11 |
| kVBM | -1.75 | -2.01 | -0.01 |
| xx | yy | xy | |
| Band gap [eV] | 1.75 | 1.73 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.00 | -0.28 | -0.01 |
| X | -2.38 | -2.80 | -0.01 |
| A1 | -2.35 | -2.74 | -0.02 |
| Y | 0.20 | -2.56 | 2.04 |
| kCBM | 0.00 | -0.28 | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 29.41 | 26.18 | 0.04 |
| yy | 25.18 | 30.37 | 0.03 |
| xy | -0.00 | 0.00 | 6.06 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.21 N/m |
| Eigenvalue 1 | 6.06 N/m |
| Eigenvalue 2 | 55.57 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | 0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | 0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | 0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | -0.00 | -0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.569 |
| Direct band gap (PBE) | 1.569 |
| Valence band maximum wrt. vacuum (PBE) | -5.821 |
| Conduction band minimum wrt. vacuum (PBE) | -4.252 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.050 |
| Direct band gap (HSE06) | 3.050 |
| Valence band maximum wrt. vacuum (HSE06) | -6.987 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.936 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.62 m0 |
| Max eff. mass | 0.64 m0 |
| DOS eff. mass | 0.63 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 60.4 meV |
| Distance to barrier | > 0.0164 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.35 m0 |
| Max eff. mass | 0.35 m0 |
| DOS eff. mass | 0.35 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 113.7 meV |
| Distance to barrier | > 0.0164 Å-1 |
| ZClij | ux | uy | uz |
| Px | -1.38 | -0.00 | 0.00 |
| Py | -0.00 | -1.39 | -0.00 |
| Pz | 0.00 | -0.00 | -0.37 |
| ZAgij | ux | uy | uz |
| Px | 1.38 | 0.00 | -0.00 |
| Py | 0.00 | 1.39 | 0.00 |
| Pz | -0.00 | 0.00 | 0.37 |
| ZClij | ux | uy | uz |
| Px | -1.38 | -0.00 | 0.00 |
| Py | -0.00 | -1.39 | -0.00 |
| Pz | 0.00 | -0.00 | -0.37 |
| ZAgij | ux | uy | uz |
| Px | 1.38 | 0.00 | -0.00 |
| Py | 0.00 | 1.39 | 0.00 |
| Pz | -0.00 | 0.00 | 0.37 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.53 |
| 1 | Cl | -0.54 |
| 2 | Ag | 0.54 |
| 3 | Ag | 0.53 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.526 |
| Interband polarizability (y) [Å] | 1.531 |
| Interband polarizability (z) [Å] | 0.332 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.43 |
| Phonons only (y) | 1.39 |
| Phonons only (z) | 0.20 |
| Total (phonons + electrons) (x) | 2.95 |
| Total (phonons + electrons) (y) | 2.92 |
| Total (phonons + electrons) (z) | 0.53 |
| Element | Relations |
|---|---|
| xxx | |
| xxy | xxy=xyx |
| xxz | xxz=xzx |
| xyy | |
| xyz | xyz=xzy |
| xzz | |
| yxx | |
| yxy | yxy=yyx |
| yxz | yxz=yzx |
| yyy | |
| yyz | yyz=yzy |
| yzz | |
| zxx | |
| zxy | zxy=zyx |
| zxz | zxz=zzx |
| zyy | |
| zyz | zyz=zzy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.2 | 3 |
| Mode 2 | 15.4 | 2 |
| Mode 3 | 35.9 | 1 |
| Mode 4 | 107.9 | 1 |
| Mode 5 | 112.2 | 1 |
| Mode 6 | 173.4 | 1 |
| Mode 7 | 176.2 | 1 |
| Mode 8 | 184.2 | 1 |
| Mode 9 | 187. | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgCl-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Cl2 |
| Reduced formula | AgCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 16.839 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgCl/Ag2Cl2-dd5f0964d63d |
| Old uid | Ag2Cl2-dd5f0964d63d |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.287 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.569 |
| Direct band gap (PBE) [eV] | 1.569 |
| gap_dir_nosoc | 1.676 |
| Vacuum level [eV] | 2.633 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.036 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.821 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.252 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.050 |
| Direct band gap (HSE06) [eV] | 3.050 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.462 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.987 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.936 |
| Interband polarizability (x) [Å] | 1.526 |
| Interband polarizability (y) [Å] | 1.531 |
| Interband polarizability (z) [Å] | 0.332 |
| Static polarizability (phonons) (x) [Å] | 1.428 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.954 |
| Static polarizability (phonons) (y) [Å] | 1.389 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.920 |
| Static polarizability (phonons) (z) [Å] | 0.197 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.528 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -10.934 |
| 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] | 0.018 |
| Heat of formation [eV/atom] | -0.421 |
