| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.292 |
| Heat of formation [eV/atom] | 0.138 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 79 |
| Layer group | p-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Space group (bulk in AA-stacking) | P-62m |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Pt2I6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 49.393 |
| Thickness [Å] | 3.474 |
| Pt2I6 (2PtI3-2) | |
|---|---|
| Heat of formation [eV/atom] | 0.14 |
| Energy above convex hull [eV/atom] | 0.29 |
| 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] | -3.83 |
| Cij (N/m) | xx | yy | xy |
| xx | -21.87 | 27.48 | -0.91 |
| yy | 76.04 | -69.45 | 0.24 |
| xy | -0.00 | -0.00 | -136.28 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -136.28 N/m |
| Eigenvalue 1 | -97.19 N/m |
| Eigenvalue 2 | 5.88 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.083 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | -0.02 |
| 1 | Pt | -0.02 |
| 2 | I | 0.01 |
| 3 | I | 0.01 |
| 4 | I | 0.01 |
| 5 | I | 0.01 |
| 6 | I | 0.01 |
| 7 | I | 0.01 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 32.968 |
| Interband polarizability (y) [Å] | 32.968 |
| Interband polarizability (z) [Å] | 0.524 |
| Plasma frequency (x) [eV Å0.5] | 4.374 |
| Plasma frequency (y) [eV Å0.5] | 4.374 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtI3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Pt2I6 |
| Reduced formula | PtI3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 49.393 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtI3/Pt2I6-d005721b6e4b |
| Old uid | Pt2I6-d005721b6e4b |
| Space group (bulk in AA-stacking) | P-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 79 |
| Layer group | p-62m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.474 |
| 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] | 2.839 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.083 |
| minhessianeig | -3.829 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 32.968 |
| Interband polarizability (y) [Å] | 32.968 |
| Interband polarizability (z) [Å] | 0.524 |
| Plasma frequency (x) [eV Å0.5] | 4.374 |
| Plasma frequency (y) [eV Å0.5] | 4.374 |
| Energy [eV] | -20.477 |
| 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] | 0.292 |
| Heat of formation [eV/atom] | 0.138 |
