| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.126 |
| Heat of formation [eV/atom] | -0.864 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 79 |
| Layer group | p-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Space group (bulk in AA-stacking) | P-62m |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr2I6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 43.650 |
| Thickness [Å] | 3.711 |
| Zr2I6 (2ZrI3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.86 |
| Energy above convex hull [eV/atom] | 0.13 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.52 | 1.04 | 0.02 |
| yy | 1.14 | 15.29 | 0.01 |
| xy | -0.00 | -0.00 | 14.48 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 14.32 N/m |
| Eigenvalue 1 | 14.48 N/m |
| Eigenvalue 2 | 16.50 N/m |
| Total magnetic moment [μB] | 1.980 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.331 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.331 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 97.648 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.191 |
| 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 | Zr | 0.604 | -0.035 |
| 1 | Zr | 0.604 | -0.035 |
| 2 | I | -0.011 | -0.006 |
| 3 | I | -0.011 | -0.006 |
| 4 | I | -0.011 | -0.006 |
| 5 | I | -0.011 | -0.006 |
| 6 | I | -0.011 | -0.006 |
| 7 | I | -0.011 | -0.006 |
| Half-metal gap (PBE) [eV] | 2.209 |
| Direct Half-metal gap (PBE) [eV] | 2.366 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.042 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.59 |
| 1 | Zr | 1.59 |
| 2 | I | -0.53 |
| 3 | I | -0.53 |
| 4 | I | -0.53 |
| 5 | I | -0.53 |
| 6 | I | -0.53 |
| 7 | I | -0.53 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.149 |
| Interband polarizability (y) [Å] | 7.149 |
| Interband polarizability (z) [Å] | 0.431 |
| Plasma frequency (x) [eV Å0.5] | 1.434 |
| Plasma frequency (y) [eV Å0.5] | 1.434 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrI3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2I6 |
| Reduced formula | ZrI3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 43.650 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrI3/Zr2I6-c24a780cd241 |
| Old uid | Zr2I6-c24a780cd241 |
| Space group (bulk in AA-stacking) | P-62m |
| Space group number (bulk in AA-stacking) | 189 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 79 |
| Layer group | p-62m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.711 |
| 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] | 3.418 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.042 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 7.149 |
| Interband polarizability (y) [Å] | 7.149 |
| Interband polarizability (z) [Å] | 0.431 |
| Plasma frequency (x) [eV Å0.5] | 1.434 |
| Plasma frequency (y) [eV Å0.5] | 1.434 |
| Energy [eV] | -30.590 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.980 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.331 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.331 |
| Nearest neighbor exchange coupling [meV] | 97.648 |
| Anisotropic exchange (out-of-plane) [meV] | 0.191 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Half-metal gap (PBE) [eV] | 2.209 |
| Direct Half-metal gap (PBE) [eV] | 2.366 |
| Energy above convex hull [eV/atom] | 0.126 |
| Heat of formation [eV/atom] | -0.864 |
