| Structure info | |
|---|---|
| Layer group | p211 |
| Layer group number | 8 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.061 |
| Heat of formation [eV/atom] | -0.207 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 2.088 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 8 |
| Layer group | p211 |
| Space group number (bulk in AA-stacking) | 3 |
| Space group (bulk in AA-stacking) | P2 |
| Point group | 2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag3I3 |
| Stoichiometry | AB |
| Number of atoms | 6 |
| Unit cell area [Å2] | 33.541 |
| Thickness [Å] | 4.671 |
| Ag3I3 (3AgI-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.21 |
| Energy above convex hull [eV/atom] | 0.06 |
| 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] | -0.18 |
| Cij (N/m) | xx | yy | xy |
| xx | 8.76 | 3.05 | -0.02 |
| yy | 1.28 | 13.23 | -0.01 |
| xy | 0.00 | 0.00 | 0.64 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 0.64 N/m |
| Eigenvalue 1 | 8.01 N/m |
| Eigenvalue 2 | 13.97 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.088 |
| Direct band gap (PBE) | 2.106 |
| Valence band maximum wrt. vacuum (PBE) | -5.733 |
| Conduction band minimum wrt. vacuum (PBE) | -3.645 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.25 |
| 1 | I | -0.25 |
| 2 | I | -0.31 |
| 3 | Ag | 0.27 |
| 4 | Ag | 0.27 |
| 5 | Ag | 0.27 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3AgI-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag3I3 |
| Reduced formula | AgI |
| Stoichiometry | AB |
| Unit cell area [Å2] | 33.541 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgI/Ag3I3-c0b75601eb47 |
| Old uid | Ag3I3-08546c439a89 |
| Space group (bulk in AA-stacking) | P2 |
| Space group number (bulk in AA-stacking) | 3 |
| Point group | 2 |
| Inversion symmetry | No |
| Layer group number | 8 |
| Layer group | p211 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.671 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 2.088 |
| Direct band gap (PBE) [eV] | 2.106 |
| gap_dir_nosoc | 2.160 |
| Vacuum level [eV] | 2.587 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.689 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.733 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.645 |
| minhessianeig | -0.182 |
| Dynamically stable | No |
| Energy [eV] | -14.200 |
| 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] | 0.061 |
| Heat of formation [eV/atom] | -0.207 |
