| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 2105342 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.010 |
| Heat of formation [eV/atom] | -0.259 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.768 |
| Band gap (HSE06) [eV] | 2.782 |
| 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 | Ag2I2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 18.149 |
| Thickness [Å] | 4.147 |
| Ag2I2 (2AgI-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.26 |
| Energy above convex hull [eV/atom] | 0.01 |
| Monolayers from C2DB | |
|---|---|
| Ag2I2, (2AgI-1) | -0.26 eV/atom |
| Ag2I2 (2AgI-2) | -0.25 eV/atom |
| Ag6I6 (6AgI-1) | -0.24 eV/atom |
| Ag5I5 (5AgI-1) | -0.24 eV/atom |
| Ag6I6 (6AgI-2) | -0.23 eV/atom |
| Ag2I2 (2AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-4) | -0.21 eV/atom |
| Ag3I3 (3AgI-1) | -0.21 eV/atom |
| Ag3I3 (3AgI-2) | -0.21 eV/atom |
| AgI (1AgI-1) | -0.20 eV/atom |
| Ag2I2 (2AgI-4) | -0.19 eV/atom |
| Ag6I8 (2Ag3I4-1) | -0.19 eV/atom |
| I12Ag15 (3I4Ag5-1) | -0.17 eV/atom |
| Ag6I12 (6AgI2-1) | -0.16 eV/atom |
| Ag3I5 (1Ag3I5-1) | -0.14 eV/atom |
| Ag2I6 (2AgI3-1) | -0.13 eV/atom |
| Ag4I8 (4AgI2-1) | -0.12 eV/atom |
| Ag2I4 (2AgI2-1) | -0.12 eV/atom |
| Ag2I6 (2AgI3-2) | -0.11 eV/atom |
| Ag4I8 (4AgI2-2) | -0.10 eV/atom |
| Ag4I12 (4AgI3-1) | -0.09 eV/atom |
| Ag2I4 (2AgI2-2) | -0.08 eV/atom |
| AgI3 (1AgI3-1) | -0.07 eV/atom |
| AgI2 (1AgI2-1) | -0.06 eV/atom |
| AgI2 (1AgI2-2) | -0.06 eV/atom |
| AgI2 (1AgI2-3) | 0.03 eV/atom |
| Ag2I6 (2AgI3-3) | 0.07 eV/atom |
| Ag2I6 (2AgI3-4) | 0.07 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.76 | -1.75 | 0.18 |
| X | -1.04 | -1.08 | 0.23 |
| A1 | -1.04 | -1.08 | 0.23 |
| Y | -1.38 | -2.07 | 0.81 |
| kVBM | -1.76 | -1.75 | 0.18 |
| xx | yy | xy | |
| Band gap [eV] | 1.56 | 1.49 | 0.01 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.20 | -0.26 | 0.18 |
| X | 0.28 | 0.22 | 0.23 |
| A1 | 0.29 | 0.22 | 0.22 |
| Y | 1.42 | -0.23 | 1.60 |
| kCBM | -0.20 | -0.26 | 0.18 |
| Cij (N/m) | xx | yy | xy |
| xx | 19.69 | 10.49 | -0.07 |
| yy | 10.33 | 19.70 | -0.00 |
| xy | -0.05 | -0.07 | 9.85 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 9.29 N/m |
| Eigenvalue 1 | 9.85 N/m |
| Eigenvalue 2 | 30.10 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.768 |
| Direct band gap (PBE) | 1.768 |
| Valence band maximum wrt. vacuum (PBE) | -5.415 |
| Conduction band minimum wrt. vacuum (PBE) | -3.646 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.782 |
| Direct band gap (HSE06) | 2.782 |
| Valence band maximum wrt. vacuum (HSE06) | -6.157 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.375 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.51 m0 |
| Max eff. mass | 0.51 m0 |
| DOS eff. mass | 0.51 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 69.1 meV |
| Distance to barrier | > 0.0158 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.39 m0 |
| Max eff. mass | 0.39 m0 |
| DOS eff. mass | 0.39 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 93.5 meV |
| Distance to barrier | > 0.0158 Å-1 |
| ZIij | ux | uy | uz |
| Px | -1.24 | -0.00 | 0.00 |
| Py | -0.00 | -1.24 | -0.00 |
| Pz | 0.00 | 0.00 | -0.31 |
| ZAgij | ux | uy | uz |
| Px | 1.24 | 0.00 | -0.00 |
| Py | 0.00 | 1.24 | 0.00 |
| Pz | -0.00 | -0.00 | 0.31 |
| ZIij | ux | uy | uz |
| Px | -1.24 | -0.00 | 0.00 |
| Py | -0.00 | -1.24 | -0.00 |
| Pz | 0.00 | 0.00 | -0.31 |
| ZAgij | ux | uy | uz |
| Px | 1.24 | 0.00 | -0.00 |
| Py | 0.00 | 1.24 | 0.00 |
| Pz | -0.00 | 0.00 | 0.31 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.26 |
| 1 | I | -0.26 |
| 2 | Ag | 0.26 |
| 3 | Ag | 0.26 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.183 |
| Interband polarizability (y) [Å] | 2.181 |
| Interband polarizability (z) [Å] | 0.461 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.47 |
| Phonons only (y) | 2.46 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 4.66 |
| Total (phonons + electrons) (y) | 4.64 |
| Total (phonons + electrons) (z) | 0.51 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 16. | 2 |
| Mode 3 | 70.6 | 1 |
| Mode 4 | 76.6 | 2 |
| Mode 5 | 96.5 | 2 |
| Mode 6 | 112.3 | 1 |
| Mode 7 | 130.8 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgI-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2I2 |
| Reduced formula | AgI |
| Stoichiometry | AB |
| Unit cell area [Å2] | 18.149 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgI/Ag2I2-0c52f79478e2 |
| Old uid | Ag2I2-0c52f79478e2 |
| 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] | 4.147 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.768 |
| Direct band gap (PBE) [eV] | 1.768 |
| gap_dir_nosoc | 2.069 |
| Vacuum level [eV] | 3.342 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.531 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.415 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.646 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.782 |
| Direct band gap (HSE06) [eV] | 2.782 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.766 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.157 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.375 |
| Interband polarizability (x) [Å] | 2.183 |
| Interband polarizability (y) [Å] | 2.181 |
| Interband polarizability (z) [Å] | 0.461 |
| Static polarizability (phonons) (x) [Å] | 2.473 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.657 |
| Static polarizability (phonons) (y) [Å] | 2.458 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.639 |
| Static polarizability (phonons) (z) [Å] | 0.048 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.510 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -9.672 |
| COD id of parent bulk structure | COD 2105342 |
| 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] | 0.010 |
| Heat of formation [eV/atom] | -0.259 |
