| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 1509387 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.016 |
| Heat of formation [eV/atom] | -0.253 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.874 |
| Band gap (HSE06) [eV] | 2.922 |
| 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 | Ag2I2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 20.502 |
| Thickness [Å] | 3.699 |
| Ag2I2 (2AgI-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.25 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.42 | -1.53 | -0.00 |
| yy | -1.10 | 15.12 | -0.00 |
| xy | 0.00 | 0.00 | -0.19 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -0.19 N/m |
| Eigenvalue 1 | 13.97 N/m |
| Eigenvalue 2 | 16.58 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.874 |
| Direct band gap (PBE) | 1.874 |
| Valence band maximum wrt. vacuum (PBE) | -5.460 |
| Conduction band minimum wrt. vacuum (PBE) | -3.586 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.922 |
| Direct band gap (HSE06) | 2.922 |
| Valence band maximum wrt. vacuum (HSE06) | -6.226 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.304 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.68 m0 |
| Max eff. mass | 0.70 m0 |
| DOS eff. mass | 0.69 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.005 |
| Barrier height | > 36.3 meV |
| Distance to barrier | > 0.0138 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.38 m0 |
| Max eff. mass | 0.40 m0 |
| DOS eff. mass | 0.39 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.006 |
| Barrier height | > 64.1 meV |
| Distance to barrier | > 0.0138 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.27 |
| 1 | I | -0.27 |
| 2 | Ag | 0.27 |
| 3 | Ag | 0.27 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.879 |
| Interband polarizability (y) [Å] | 1.879 |
| Interband polarizability (z) [Å] | 0.415 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 1.08 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgI-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2I2 |
| Reduced formula | AgI |
| Stoichiometry | AB |
| Unit cell area [Å2] | 20.502 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgI/Ag2I2-d7506967a8d5 |
| Old uid | Ag2I2-d7506967a8d5 |
| 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] | 3.699 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.874 |
| Direct band gap (PBE) [eV] | 1.874 |
| gap_dir_nosoc | 2.153 |
| Vacuum level [eV] | 2.944 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.523 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.460 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.586 |
| minhessianeig | -0.000 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 2.922 |
| Direct band gap (HSE06) [eV] | 2.922 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.765 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.226 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.304 |
| E_B | 1.082 |
| Interband polarizability (x) [Å] | 1.879 |
| Interband polarizability (y) [Å] | 1.879 |
| Interband polarizability (z) [Å] | 0.415 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -9.648 |
| COD id of parent bulk structure | COD 1509387 |
| 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] | 0.016 |
| Heat of formation [eV/atom] | -0.253 |
