| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.041 |
| Heat of formation [eV/atom] | -0.127 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 0.784 |
| Band gap (HSE) [eV] | 1.742 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2I4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 35.084 |
| Thickness [Å] | 2.843 |
| Pt2I4 (2PtI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.13 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 6.73 | 6.60 | 0.03 |
| yy | 5.69 | 34.18 | 0.06 |
| xy | 0.00 | 0.00 | 17.00 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 5.42 N/m |
| Eigenvalue 1 | 17.00 N/m |
| Eigenvalue 2 | 35.49 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.784 |
| Direct band gap | 0.993 |
| VBM wrt. vacuum | -5.081 |
| CBM wrt. vacuum | -4.298 |
| Vacuum level shift | 0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 1.742 |
| Direct band gap | 2.034 |
| VBM wrt. vacuum | -5.882 |
| CBM wrt. vacuum | -4.140 |
| ZIij | ux | uy | uz |
| Px | -0.13 | 0.32 | 0.11 |
| Py | 0.38 | 0.01 | -0.33 |
| Pz | 0.04 | -0.01 | 0.02 |
| ZIij | ux | uy | uz |
| Px | -0.13 | 0.32 | 0.11 |
| Py | 0.38 | 0.01 | -0.33 |
| Pz | 0.04 | -0.01 | 0.02 |
| ZPtij | ux | uy | uz |
| Px | 0.27 | 0.22 | 0.47 |
| Py | 0.59 | -0.02 | 0.67 |
| Pz | 0.21 | 0.02 | -0.04 |
| ZIij | ux | uy | uz |
| Px | -0.13 | -0.32 | -0.11 |
| Py | -0.38 | 0.01 | -0.33 |
| Pz | -0.04 | -0.01 | 0.02 |
| ZIij | ux | uy | uz |
| Px | -0.13 | -0.32 | -0.11 |
| Py | -0.38 | 0.01 | -0.33 |
| Pz | -0.04 | -0.01 | 0.02 |
| ZPtij | ux | uy | uz |
| Px | 0.27 | -0.22 | -0.47 |
| Py | -0.59 | -0.02 | 0.67 |
| Pz | -0.21 | 0.02 | -0.04 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | 0.03 |
| 1 | I | 0.03 |
| 2 | I | 0.03 |
| 3 | I | 0.03 |
| 4 | Pt | -0.05 |
| 5 | Pt | -0.05 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.570 |
| Interband polarizability (y) [Å] | 4.246 |
| Interband polarizability (z) [Å] | 0.362 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 0.04 |
| Phonons only (y) | 0.08 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 2.61 |
| Total (phonons + electrons) (y) | 4.33 |
| Total (phonons + electrons) (z) | 0.37 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtI2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Pt2I4 |
| Reduced formula | PtI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 35.084 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PtI2/Pt2I4-a196622294e0 |
| Old uid | Pt2I4-c54d11408ec3 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.843 |
| Structure origin | Wang23 |
| Band gap [eV] | 0.784 |
| Direct band gap [eV] | 0.993 |
| gap_dir_nosoc | 1.121 |
| Vacuum level [eV] | 2.999 |
| Fermi level wrt. vacuum [eV] | -4.689 |
| VBM wrt. vacuum [eV] | -5.081 |
| CBM wrt. vacuum [eV] | -4.298 |
| Vacuum level shift [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 1.742 |
| Direct band gap [eV] | 2.034 |
| Fermi level wrt. vacuum [eV] | -5.011 |
| VBM wrt. vacuum [eV] | -5.882 |
| CBM wrt. vacuum [eV] | -4.140 |
| Interband polarizability (x) [Å] | 2.570 |
| Interband polarizability (y) [Å] | 4.246 |
| Interband polarizability (z) [Å] | 0.362 |
| Static polarizability (phonons) (x) [Å] | 0.042 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.612 |
| Static polarizability (phonons) (y) [Å] | 0.082 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.328 |
| Static polarizability (phonons) (z) [Å] | 0.007 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.369 |
| Energy [eV] | -19.383 |
| 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] | 0.041 |
| Heat of formation [eV/atom] | -0.127 |
