| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.055 |
| Heat of formation [eV/atom] | -0.637 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 1.226 |
| Band gap (HSE) [eV] | 1.965 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pb2I4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 37.747 |
| Thickness [Å] | 3.745 |
| Pb2I4 (2PbI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.64 |
| Energy above convex hull [eV/atom] | 0.06 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 23.68 | 2.55 | 0.00 |
| yy | 2.96 | 9.95 | 0.00 |
| xy | 0.00 | 0.00 | 5.51 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 5.51 N/m |
| Eigenvalue 1 | 9.42 N/m |
| Eigenvalue 2 | 24.21 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 1.226 |
| Direct band gap | 1.417 |
| VBM wrt. vacuum | -6.089 |
| CBM wrt. vacuum | -4.863 |
| Vacuum level shift | 0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 1.965 |
| Direct band gap | 2.261 |
| VBM wrt. vacuum | -6.580 |
| CBM wrt. vacuum | -4.615 |
| ZPbij | ux | uy | uz |
| Px | 4.58 | -0.00 | -0.00 |
| Py | 0.00 | 3.32 | -0.00 |
| Pz | 0.00 | -0.00 | 0.54 |
| ZIij | ux | uy | uz |
| Px | -2.29 | -0.00 | -0.40 |
| Py | -0.00 | -1.66 | 0.00 |
| Pz | -0.03 | 0.00 | -0.27 |
| ZIij | ux | uy | uz |
| Px | -2.29 | -0.00 | 0.40 |
| Py | -0.00 | -1.66 | -0.00 |
| Pz | 0.03 | -0.00 | -0.27 |
| ZPbij | ux | uy | uz |
| Px | 4.58 | -0.00 | -0.00 |
| Py | 0.00 | 3.32 | 0.00 |
| Pz | -0.00 | 0.00 | 0.54 |
| ZIij | ux | uy | uz |
| Px | -2.29 | 0.00 | -0.40 |
| Py | 0.00 | -1.66 | -0.00 |
| Pz | -0.03 | -0.00 | -0.27 |
| ZIij | ux | uy | uz |
| Px | -2.29 | 0.00 | 0.40 |
| Py | 0.00 | -1.66 | 0.00 |
| Pz | 0.03 | 0.00 | -0.27 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pb | 0.95 |
| 1 | Pb | 0.95 |
| 2 | I | -0.48 |
| 3 | I | -0.47 |
| 4 | I | -0.48 |
| 5 | I | -0.47 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.109 |
| Interband polarizability (y) [Å] | 2.318 |
| Interband polarizability (z) [Å] | 0.423 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 24.37 |
| Phonons only (y) | 4.86 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 27.48 |
| Total (phonons + electrons) (y) | 7.18 |
| Total (phonons + electrons) (z) | 0.47 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PbI2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Pb2I4 |
| Reduced formula | PbI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 37.747 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/PbI2/Pb2I4-b7d2692a2aaa |
| Old uid | Pb2I4-6698b580065e |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.745 |
| Structure origin | Wang23 |
| Band gap [eV] | 1.226 |
| Direct band gap [eV] | 1.417 |
| gap_dir_nosoc | 2.291 |
| Vacuum level [eV] | 3.120 |
| Fermi level wrt. vacuum [eV] | -5.476 |
| VBM wrt. vacuum [eV] | -6.089 |
| CBM wrt. vacuum [eV] | -4.863 |
| 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] | 1.965 |
| Direct band gap [eV] | 2.261 |
| Fermi level wrt. vacuum [eV] | -5.598 |
| VBM wrt. vacuum [eV] | -6.580 |
| CBM wrt. vacuum [eV] | -4.615 |
| Interband polarizability (x) [Å] | 3.109 |
| Interband polarizability (y) [Å] | 2.318 |
| Interband polarizability (z) [Å] | 0.423 |
| Static polarizability (phonons) (x) [Å] | 24.372 |
| Static polarizability (phonons + electrons) (x) [Å] | 27.481 |
| Static polarizability (phonons) (y) [Å] | 4.857 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.175 |
| Static polarizability (phonons) (z) [Å] | 0.048 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.471 |
| Energy [eV] | -17.255 |
| 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] | 0.055 |
| Heat of formation [eV/atom] | -0.637 |
