| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.026 |
| Heat of formation [eV/atom] | -0.100 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 0.355 |
| Band gap (HSE) [eV] | 0.404 |
| 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] | 13.600 |
| Thickness [Å] | 4.396 |
| I2Pt2 (2IPt-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 1.63 | 1.60 | -0.02 |
| M | -1.31 | -1.06 | -0.21 |
| K | -1.94 | -1.89 | 0.02 |
| kVBM | 1.17 | 1.18 | 0.11 |
| xx | yy | xy | |
| Band gap [eV] | -2.59 | -1.94 | -0.65 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.61 | -1.62 | -0.02 |
| M | -1.16 | -2.32 | 0.86 |
| K | -4.52 | -4.51 | 0.01 |
| kCBM | -1.42 | -0.76 | -0.54 |
| Cij (N/m) | xx | yy | xy |
| xx | 65.67 | 12.92 | 0.19 |
| yy | 12.97 | 66.62 | 0.19 |
| xy | -0.00 | 0.00 | 50.65 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 50.65 N/m |
| Eigenvalue 1 | 53.20 N/m |
| Eigenvalue 2 | 79.10 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.355 |
| Direct band gap | 0.627 |
| VBM wrt. vacuum | -4.230 |
| CBM wrt. vacuum | -3.875 |
| Vacuum level shift | -0.001 |
| Properties [eV] | |
|---|---|
| Band gap | 0.404 |
| Direct band gap | 0.739 |
| VBM wrt. vacuum | -4.390 |
| CBM wrt. vacuum | -3.986 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.34 m0 |
| Max eff. mass | 2.24 m0 |
| DOS eff. mass | 0.87 m0 |
| Crystal coordinates | [0.119, -0.119] |
| Warping parameter | -0.000 |
| Barrier height | > 8.8 meV |
| Distance to barrier | > 0.0187 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.62 m0 |
| Max eff. mass | 0.69 m0 |
| DOS eff. mass | 0.65 m0 |
| Crystal coordinates | [0.191, -0.381] |
| Warping parameter | 0.003 |
| Barrier height | > 69.0 meV |
| Distance to barrier | > 0.0182 Å-1 |
| ZIij | ux | uy | uz |
| Px | -3.53 | 0.00 | -0.01 |
| Py | 0.00 | -3.53 | 0.00 |
| Pz | 0.00 | -0.00 | -0.13 |
| ZPtij | ux | uy | uz |
| Px | 3.53 | -0.00 | 0.01 |
| Py | -0.00 | 3.53 | -0.00 |
| Pz | -0.00 | -0.00 | 0.13 |
| ZIij | ux | uy | uz |
| Px | -3.53 | -0.00 | -0.01 |
| Py | -0.00 | -3.53 | 0.00 |
| Pz | 0.00 | -0.00 | -0.13 |
| ZPtij | ux | uy | uz |
| Px | 3.53 | 0.00 | 0.01 |
| Py | 0.00 | 3.53 | -0.00 |
| Pz | 0.00 | 0.00 | 0.13 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | 0.05 |
| 1 | I | 0.05 |
| 2 | Pt | -0.05 |
| 3 | Pt | -0.05 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 16.814 |
| Interband polarizability (y) [Å] | 16.813 |
| Interband polarizability (z) [Å] | 0.527 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 11.25 |
| Phonons only (y) | 11.20 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 28.06 |
| Total (phonons + electrons) (y) | 28.01 |
| Total (phonons + electrons) (z) | 0.53 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2IPt-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Pt2I2 |
| Reduced formula | PtI |
| Stoichiometry | AB |
| Unit cell area [Å2] | 13.600 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/IPt/I2Pt2-d10a7759a3d3 |
| Old uid | I2Pt2-1e64e8d4982d |
| 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] | 4.396 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 0.355 |
| Direct band gap [eV] | 0.627 |
| gap_dir_nosoc | 0.727 |
| Vacuum level [eV] | 4.636 |
| Fermi level wrt. vacuum [eV] | -4.053 |
| VBM wrt. vacuum [eV] | -4.230 |
| CBM wrt. vacuum [eV] | -3.875 |
| Vacuum level shift [eV] | -0.001 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 0.404 |
| Direct band gap [eV] | 0.739 |
| Fermi level wrt. vacuum [eV] | -4.188 |
| VBM wrt. vacuum [eV] | -4.390 |
| CBM wrt. vacuum [eV] | -3.986 |
| Interband polarizability (x) [Å] | 16.814 |
| Interband polarizability (y) [Å] | 16.813 |
| Interband polarizability (z) [Å] | 0.527 |
| Static polarizability (phonons) (x) [Å] | 11.245 |
| Static polarizability (phonons + electrons) (x) [Å] | 28.059 |
| Static polarizability (phonons) (y) [Å] | 11.200 |
| Static polarizability (phonons + electrons) (y) [Å] | 28.013 |
| Static polarizability (phonons) (z) [Å] | 0.008 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.535 |
| Energy [eV] | -16.064 |
| 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] | 0.026 |
| Heat of formation [eV/atom] | -0.100 |
