| Structure info | |
|---|---|
| Layer group | p2/b11 |
| Layer group number | 16 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.082 |
| Heat of formation [eV/atom] | -0.097 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.050 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 16 |
| Layer group | p2/b11 |
| Space group number (bulk in AA-stacking) | 13 |
| Space group (bulk in AA-stacking) | P2/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag4I8 |
| Stoichiometry | AB2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 64.144 |
| Thickness [Å] | 3.413 |
| Ag4I8 (4AgI2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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] | -0.33 |
| Cij (N/m) | xx | yy | xy |
| xx | 9.84 | 3.58 | 0.47 |
| yy | 3.68 | 14.29 | 1.06 |
| xy | 0.00 | 0.00 | -70.44 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -70.44 N/m |
| Eigenvalue 1 | 7.81 N/m |
| Eigenvalue 2 | 16.33 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.050 |
| Direct band gap (PBE) | 0.075 |
| Valence band maximum wrt. vacuum (PBE) | -5.751 |
| Conduction band minimum wrt. vacuum (PBE) | -5.701 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.32 m0 |
| Max eff. mass | 3.70 m0 |
| DOS eff. mass | 1.09 m0 |
| Crystal coordinates | [-0.000, -0.347] |
| Warping parameter | -0.000 |
| Barrier height | > 12.3 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.84 m0 |
| Max eff. mass | 1.14 m0 |
| DOS eff. mass | 0.98 m0 |
| Crystal coordinates | [0.169, -0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 5.5 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4AgI2-2 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Ag4I8 |
| Reduced formula | AgI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 64.144 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/AgI2/Ag4I8-572e58492b3e |
| Old uid | Ag4I8-ab6d0f06edbe |
| Space group (bulk in AA-stacking) | P2/c |
| Space group number (bulk in AA-stacking) | 13 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 16 |
| Layer group | p2/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.413 |
| Structure origin | Lyngby22_LDP |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.050 |
| Direct band gap (PBE) [eV] | 0.075 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 1.768 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.726 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.751 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.701 |
| minhessianeig | -0.332 |
| Dynamically stable | No |
| Energy [eV] | -24.349 |
| 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] | 0.082 |
| Heat of formation [eV/atom] | -0.097 |
