| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.504 |
| Heat of formation [eV/atom] | 0.336 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PtI2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 13.359 |
| Thickness [Å] | 3.475 |
| PtI2 (1PtI2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.34 |
| Energy above convex hull [eV/atom] | 0.50 |
| Monolayers from C2DB | |
|---|---|
| Pt4I8 (4PtI2-1) | -0.17 eV/atom |
| Pt2I4 (2PtI2-1) | -0.13 eV/atom |
| I2Pt2 (2IPt-1) | -0.10 eV/atom |
| Pt2I6 (2PtI3-1) | -0.09 eV/atom |
| PtI2 (1PtI2-1) | 0.10 eV/atom |
| Pt2I6 (2PtI3-2) | 0.14 eV/atom |
| I2Pt2 (2IPt-2) | 0.15 eV/atom |
| PtI2 (1PtI2-2) | 0.15 eV/atom |
| I2Pt2 (2IPt-3) | 0.32 eV/atom |
| PtI2, (1PtI2-3) | 0.34 eV/atom |
| I2Pt2 (2IPt-4) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -8.10 |
| Cij (N/m) | xx | yy | xy |
| xx | 49.39 | 13.74 | 0.07 |
| yy | 134.98 | -87.44 | 0.20 |
| xy | 0.00 | 0.00 | -270.34 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -270.34 N/m |
| Eigenvalue 1 | -99.87 N/m |
| Eigenvalue 2 | 61.81 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.576 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | -0.02 |
| 1 | I | 0.01 |
| 2 | I | 0.01 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 35.404 |
| Interband polarizability (y) [Å] | 35.404 |
| Interband polarizability (z) [Å] | 0.506 |
| Plasma frequency (x) [eV Å0.5] | 4.073 |
| Plasma frequency (y) [eV Å0.5] | 4.073 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PtI2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PtI2 |
| Reduced formula | PtI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 13.359 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PtI2/PtI2-cfaee5c0acec |
| Old uid | PtI2-cfaee5c0acec |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.475 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.869 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.576 |
| minhessianeig | -8.102 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 35.404 |
| Interband polarizability (y) [Å] | 35.404 |
| Interband polarizability (z) [Å] | 0.506 |
| Plasma frequency (x) [eV Å0.5] | 4.073 |
| Plasma frequency (y) [eV Å0.5] | 4.073 |
| Energy [eV] | -8.303 |
| 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] | 0.504 |
| Heat of formation [eV/atom] | 0.336 |
