| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.069 |
| Heat of formation [eV/atom] | -0.085 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt2I6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 44.068 |
| Thickness [Å] | 3.112 |
| Pt2I6 (2PtI3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.09 |
| Energy above convex hull [eV/atom] | 0.07 |
| 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] | -1.82 |
| Cij (N/m) | xx | yy | xy |
| xx | -4.84 | 29.45 | 0.04 |
| yy | 23.47 | 1.35 | -0.18 |
| xy | 0.03 | 0.10 | -48.00 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -48.00 N/m |
| Eigenvalue 1 | -28.22 N/m |
| Eigenvalue 2 | 24.73 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 1.948 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 6.886 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 6.735 |
| Heisenberg model | Value |
|---|---|
| Nearest neighbor exchange coupling [meV] | 14.757 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -5.224 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Pt | 0.420 | 0.154 |
| 1 | Pt | 0.420 | 0.154 |
| 2 | I | 0.097 | -0.027 |
| 3 | I | 0.097 | 0.001 |
| 4 | I | 0.097 | 0.001 |
| 5 | I | 0.097 | -0.027 |
| 6 | I | 0.097 | 0.001 |
| 7 | I | 0.097 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.793 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Pt | 0.04 |
| 1 | Pt | 0.04 |
| 2 | I | -0.01 |
| 3 | I | -0.02 |
| 4 | I | -0.01 |
| 5 | I | -0.01 |
| 6 | I | -0.02 |
| 7 | I | -0.01 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 34.465 |
| Interband polarizability (y) [Å] | 34.465 |
| Interband polarizability (z) [Å] | 0.725 |
| Plasma frequency (x) [eV Å0.5] | 1.717 |
| Plasma frequency (y) [eV Å0.5] | 1.717 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2PtI3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Pt2I6 |
| Reduced formula | PtI3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 44.068 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/PtI3/Pt2I6-262ec9b49ee4 |
| Old uid | Pt2I6-262ec9b49ee4 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.112 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.297 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.793 |
| minhessianeig | -1.819 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 34.465 |
| Interband polarizability (y) [Å] | 34.465 |
| Interband polarizability (z) [Å] | 0.725 |
| Plasma frequency (x) [eV Å0.5] | 1.717 |
| Plasma frequency (y) [eV Å0.5] | 1.717 |
| Energy [eV] | -22.260 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.948 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 6.886 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 6.735 |
| Nearest neighbor exchange coupling [meV] | 14.757 |
| Anisotropic exchange (out-of-plane) [meV] | -5.224 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Energy above convex hull [eV/atom] | 0.069 |
| Heat of formation [eV/atom] | -0.085 |
