| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.442 |
| Heat of formation [eV/atom] | 0.316 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2I2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.476 |
| Thickness [Å] | 4.338 |
| I2Pt2 (2IPt-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.32 |
| Energy above convex hull [eV/atom] | 0.44 |
| Monolayers from C2DB | |
|---|---|
| Pt4I8 (4PtI2-1) | -0.17 eV/atom |
| Pt2I4 (2PtI2-1) | -0.13 eV/atom |
| Pt2I2 (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 |
| Pt2I2 (2IPt-2) | 0.15 eV/atom |
| PtI2 (1PtI2-2) | 0.15 eV/atom |
| Pt2I2, (2IPt-3) | 0.32 eV/atom |
| PtI2 (1PtI2-3) | 0.34 eV/atom |
| Pt2I2 (2IPt-4) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.73 |
| Cij (N/m) | xx | yy | xy |
| xx | 39.19 | 6.12 | -0.46 |
| yy | 7.29 | 41.12 | -0.01 |
| xy | -0.24 | 0.15 | 30.50 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 30.47 N/m |
| Eigenvalue 1 | 33.44 N/m |
| Eigenvalue 2 | 46.90 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.001 |
| Fermi level wrt. vacuum | -3.972 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | 0.10 |
| 1 | I | 0.10 |
| 2 | Pt | -0.10 |
| 3 | Pt | -0.10 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2IPt-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2I2 |
| Reduced formula | PtI |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.476 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/IPt/I2Pt2-95709f9463f3 |
| Old uid | I2Pt2-95709f9463f3 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 4.338 |
| Miscellaneous details | |
|---|---|
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.319 |
| Fermi level wrt. vacuum [eV] | -3.972 |
| Vacuum level shift [eV] | -0.001 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.729 |
| Dynamically stable | No |
| Energy [eV] | -14.400 |
| 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] | 0.442 |
| Heat of formation [eV/atom] | 0.316 |
