| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.027 |
| Heat of formation [eV/atom] | -0.107 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.595 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2I6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 44.573 |
| Thickness [Å] | 4.508 |
| Ag2I6 (2AgI3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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] | -0.88 |
| Cij (N/m) | xx | yy | xy |
| xx | 34.83 | 1.80 | -0.28 |
| yy | 0.90 | 10.40 | 0.13 |
| xy | -0.00 | 0.00 | 0.55 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 0.55 N/m |
| Eigenvalue 1 | 10.33 N/m |
| Eigenvalue 2 | 34.89 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.595 |
| Direct band gap (PBE) | 0.596 |
| Valence band maximum wrt. vacuum (PBE) | -5.717 |
| Conduction band minimum wrt. vacuum (PBE) | -5.122 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.31 |
| 1 | Ag | 0.31 |
| 2 | I | -0.07 |
| 3 | I | -0.03 |
| 4 | I | -0.03 |
| 5 | I | -0.07 |
| 6 | I | -0.21 |
| 7 | I | -0.21 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgI3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Ag2I6 |
| Reduced formula | AgI3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 44.573 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgI3/Ag2I6-4399fd5ddb05 |
| Old uid | Ag2I6-fcd3a85132ff |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.508 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.595 |
| Direct band gap (PBE) [eV] | 0.596 |
| gap_dir_nosoc | 0.709 |
| Vacuum level [eV] | 2.962 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.419 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.717 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.122 |
| minhessianeig | -0.883 |
| Dynamically stable | No |
| Energy [eV] | -15.406 |
| 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] | 0.027 |
| Heat of formation [eV/atom] | -0.107 |
