| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | exfoliated02-21 |
| ICSD id of parent bulk structure | ICSD 60760 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.168 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.225 |
| Band gap (HSE06) [eV] | 2.212 |
| 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 | Pt4I8 |
| Stoichiometry | AB2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 65.894 |
| Thickness [Å] | 5.864 |
| Pt4I8 (4PtI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.17 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Pt4I8, (4PtI2-1) | -0.17 eV/atom |
| Pt2I4 (2PtI2-1) | -0.13 eV/atom |
| I2Pt2 (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 |
| I2Pt2 (2IPt-2) | 0.15 eV/atom |
| PtI2 (1PtI2-2) | 0.15 eV/atom |
| I2Pt2 (2IPt-3) | 0.32 eV/atom |
| PtI2 (1PtI2-3) | 0.34 eV/atom |
| I2Pt2 (2IPt-4) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 18.06 | 2.46 | 0.00 |
| yy | 2.33 | 3.37 | -0.00 |
| xy | 0.00 | 0.00 | 9.57 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.99 N/m |
| Eigenvalue 1 | 9.57 N/m |
| Eigenvalue 2 | 18.44 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.225 |
| Direct band gap (PBE) | 1.264 |
| Valence band maximum wrt. vacuum (PBE) | -5.364 |
| Conduction band minimum wrt. vacuum (PBE) | -4.140 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.212 |
| Direct band gap (HSE06) | 2.274 |
| Valence band maximum wrt. vacuum (HSE06) | -6.206 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.994 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.65 m0 |
| Max eff. mass | 3.30 m0 |
| DOS eff. mass | 2.33 m0 |
| Crystal coordinates | [-0.500, 0.500] |
| Warping parameter | -0.000 |
| Barrier height | > 6.2 meV |
| Distance to barrier | > 0.0116 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.10 m0 |
| Max eff. mass | 25.79 m0 |
| DOS eff. mass | 5.32 m0 |
| Crystal coordinates | [0.437, -0.000] |
| Warping parameter | 0.010 |
| Barrier height | > 1.2 meV |
| Distance to barrier | > 0.0117 Å-1 |
| ZPtij | ux | uy | uz |
| Px | -0.11 | 0.42 | 0.05 |
| Py | 0.36 | -0.08 | -0.96 |
| Pz | 0.02 | -0.24 | 0.03 |
| ZIij | ux | uy | uz |
| Px | -0.05 | 0.07 | -0.19 |
| Py | 0.36 | 0.52 | -0.09 |
| Pz | -0.03 | 0.00 | 0.01 |
| ZIij | ux | uy | uz |
| Px | 0.16 | 0.22 | 0.14 |
| Py | 0.74 | -0.45 | -0.20 |
| Pz | 0.01 | -0.06 | -0.04 |
| ZPtij | ux | uy | uz |
| Px | -0.11 | 0.42 | 0.05 |
| Py | 0.36 | -0.08 | -0.96 |
| Pz | 0.02 | -0.24 | 0.03 |
| ZIij | ux | uy | uz |
| Px | 0.16 | 0.22 | 0.14 |
| Py | 0.74 | -0.45 | -0.20 |
| Pz | 0.01 | -0.06 | -0.04 |
| ZIij | ux | uy | uz |
| Px | -0.05 | -0.07 | -0.19 |
| Py | -0.36 | 0.52 | 0.09 |
| Pz | -0.03 | -0.00 | 0.01 |
| ZPtij | ux | uy | uz |
| Px | -0.11 | -0.42 | 0.05 |
| Py | -0.36 | -0.08 | 0.96 |
| Pz | 0.02 | 0.24 | 0.03 |
| ZIij | ux | uy | uz |
| Px | 0.16 | -0.22 | 0.14 |
| Py | -0.74 | -0.45 | 0.20 |
| Pz | 0.01 | 0.06 | -0.04 |
| ZPtij | ux | uy | uz |
| Px | -0.11 | -0.42 | 0.05 |
| Py | -0.36 | -0.08 | 0.96 |
| Pz | 0.02 | 0.24 | 0.03 |
| ZIij | ux | uy | uz |
| Px | -0.05 | 0.07 | -0.19 |
| Py | 0.36 | 0.52 | -0.09 |
| Pz | -0.03 | 0.00 | 0.01 |
| ZIij | ux | uy | uz |
| Px | 0.16 | -0.22 | 0.14 |
| Py | -0.74 | -0.45 | 0.20 |
| Pz | 0.01 | 0.06 | -0.04 |
| ZIij | ux | uy | uz |
| Px | -0.05 | -0.07 | -0.19 |
| Py | -0.36 | 0.52 | 0.09 |
| Pz | -0.03 | -0.00 | 0.01 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | -0.08 |
| 1 | Pt | -0.08 |
| 2 | I | 0.08 |
| 3 | I | 0.00 |
| 4 | I | 0.00 |
| 5 | Pt | -0.08 |
| 6 | Pt | -0.08 |
| 7 | I | 0.08 |
| 8 | I | 0.00 |
| 9 | I | 0.00 |
| 10 | I | 0.08 |
| 11 | I | 0.08 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4PtI2-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Pt4I8 |
| Reduced formula | PtI2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 65.894 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Pt4I8 |
| Old uid | Pt4I8-ae6d26ca3341 |
| 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] | 5.864 |
| Structure origin | exfoliated02-21 |
| Band gap (PBE) [eV] | 1.225 |
| Direct band gap (PBE) [eV] | 1.264 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 1.446 |
| Vacuum level [eV] | 1.595 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.752 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.364 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.140 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.212 |
| Direct band gap (HSE06) [eV] | 2.274 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.100 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.206 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.994 |
| Energy [eV] | -39.259 |
| ICSD id of parent bulk structure | ICSD 60760 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.168 |
