| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.145 |
| Heat of formation [eV/atom] | -0.548 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 1.293 |
| Band gap (HSE) [eV] | 1.929 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PbI2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 25.019 |
| Thickness [Å] | 3.791 |
| PbI2 (1PbI2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.55 |
| Energy above convex hull [eV/atom] | 0.14 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.25 |
| Cij (N/m) | xx | yy | xy |
| xx | 4.17 | 2.07 | 0.00 |
| yy | 2.07 | 4.17 | 0.00 |
| xy | 0.00 | 0.00 | 0.11 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 0.11 N/m |
| Eigenvalue 1 | 2.10 N/m |
| Eigenvalue 2 | 6.25 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 1.293 |
| Direct band gap | 1.683 |
| VBM wrt. vacuum | -5.983 |
| CBM wrt. vacuum | -4.690 |
| Vacuum level shift | -0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 1.929 |
| Direct band gap | 2.402 |
| VBM wrt. vacuum | -6.418 |
| CBM wrt. vacuum | -4.489 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.83 m0 |
| Max eff. mass | 1.52 m0 |
| DOS eff. mass | 1.26 m0 |
| Crystal coordinates | [0.287, 0.287] |
| Warping parameter | -0.020 |
| Barrier height | > 11.2 meV |
| Distance to barrier | > 0.0127 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.47 m0 |
| Max eff. mass | 2.07 m0 |
| DOS eff. mass | 0.98 m0 |
| Crystal coordinates | [0.045, 0.045] |
| Warping parameter | 0.000 |
| Barrier height | 2.5 meV |
| Distance to barrier | 0.00795 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pb | 0.93 |
| 1 | I | -0.47 |
| 2 | I | -0.47 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.562 |
| Interband polarizability (y) [Å] | 1.564 |
| Interband polarizability (z) [Å] | 0.386 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Miscellaneous details | |
|---|---|
| Unique ID | 1PbI2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | PbI2 |
| Reduced formula | PbI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 25.019 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/PbI2/PbI2-14411dde597c |
| Old uid | PbI2-14411dde597c |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.791 |
| Structure origin | original03-18 |
| Band gap [eV] | 1.293 |
| Direct band gap [eV] | 1.683 |
| gap_dir_nosoc | 2.386 |
| Vacuum level [eV] | 2.370 |
| Fermi level wrt. vacuum [eV] | -5.336 |
| Miscellaneous details | |
|---|---|
| VBM wrt. vacuum [eV] | -5.983 |
| CBM wrt. vacuum [eV] | -4.690 |
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.253 |
| Dynamically stable | No |
| Band gap [eV] | 1.929 |
| Direct band gap [eV] | 2.402 |
| Fermi level wrt. vacuum [eV] | -5.415 |
| VBM wrt. vacuum [eV] | -6.418 |
| CBM wrt. vacuum [eV] | -4.489 |
| Interband polarizability (x) [Å] | 1.562 |
| Interband polarizability (y) [Å] | 1.564 |
| Interband polarizability (z) [Å] | 0.386 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -8.359 |
| 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] | 0.145 |
| Heat of formation [eV/atom] | -0.548 |
