| Structure info | |
|---|---|
| Layer group | p-62m |
| Layer group number | 79 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | -1.709 |
| 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 | Zr2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 33.976 |
| Thickness [Å] | 3.215 |
| Zr2Cl6 (2ZrCl3-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.71 |
| Energy above convex hull [eV/atom] | 0.08 |
| Monolayers from C2DB | |
|---|---|
| Zr2Cl6 (2ZrCl3-1) | -1.74 eV/atom |
| Zr2Cl6, (2ZrCl3-2) | -1.71 eV/atom |
| ZrCl2 (1ZrCl2-1) | -1.71 eV/atom |
| Zr2Cl4 (2ZrCl2-1) | -1.68 eV/atom |
| ZrCl2 (1ZrCl2-2) | -1.60 eV/atom |
| Zr9Cl16 (1Zr9Cl16-1) | -1.48 eV/atom |
| Zr10Cl16 (2Zr5Cl8-1) | -1.46 eV/atom |
| Cl2Zr2 (2ClZr-1) | -1.33 eV/atom |
| Cl2Zr2 (2ClZr-2) | -1.27 eV/atom |
| ZrCl2 (1ZrCl2-3) | -1.24 eV/atom |
| Cl12Zr13 (1Cl12Zr13-1) | -1.14 eV/atom |
| Cl12Zr14 (2Cl6Zr7-1) | -1.03 eV/atom |
| Cl2Zr2 (2ClZr-3) | -0.74 eV/atom |
| Cl2Zr2 (2ClZr-4) | -0.58 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 14.00 | 9.75 | -0.00 |
| yy | 10.18 | 14.37 | 0.01 |
| xy | -0.00 | -0.00 | 5.33 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.22 N/m |
| Eigenvalue 1 | 5.33 N/m |
| Eigenvalue 2 | 24.14 N/m |
| Total magnetic moment [μB] | 1.980 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.413 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.412 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 109.652 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.206 |
| 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 | 0.596 | -0.044 |
| 1 | Zr | 0.596 | -0.044 |
| 2 | Cl | 0.002 | 0.000 |
| 3 | Cl | 0.002 | 0.000 |
| 4 | Cl | 0.002 | 0.000 |
| 5 | Cl | 0.002 | 0.000 |
| 6 | Cl | 0.002 | 0.000 |
| 7 | Cl | 0.002 | 0.000 |
| Half-metal gap (PBE) [eV] | 3.832 |
| Direct Half-metal gap (PBE) [eV] | 3.853 |
| Half-metal gap (HSE06) [eV] | 5.458 |
| Direct Half-metal gap (HSE06) [eV] | 5.491 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.356 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.93 |
| 1 | Zr | 1.93 |
| 2 | Cl | -0.64 |
| 3 | Cl | -0.64 |
| 4 | Cl | -0.64 |
| 5 | Cl | -0.64 |
| 6 | Cl | -0.64 |
| 7 | Cl | -0.64 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 7.573 |
| Interband polarizability (y) [Å] | 7.573 |
| Interband polarizability (z) [Å] | 0.328 |
| Plasma frequency (x) [eV Å0.5] | 1.408 |
| Plasma frequency (y) [eV Å0.5] | 1.408 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ZrCl3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Zr2Cl6 |
| Reduced formula | ZrCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 33.976 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrCl3/Zr2Cl6-953c899ee7d7 |
| Old uid | Zr2Cl6-953c899ee7d7 |
| 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] | 3.215 |
| 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] | 3.124 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.356 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 7.573 |
| Interband polarizability (y) [Å] | 7.573 |
| Interband polarizability (z) [Å] | 0.328 |
| Plasma frequency (x) [eV Å0.5] | 1.408 |
| Plasma frequency (y) [eV Å0.5] | 1.408 |
| Energy [eV] | -39.186 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.980 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.413 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.412 |
| Nearest neighbor exchange coupling [meV] | 109.652 |
| Anisotropic exchange (out-of-plane) [meV] | 0.206 |
| 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] | 3.832 |
| Direct Half-metal gap (PBE) [eV] | 3.853 |
| Half-metal gap (HSE06) [eV] | 5.458 |
| Direct Half-metal gap (HSE06) [eV] | 5.491 |
| Energy above convex hull [eV/atom] | 0.083 |
| Heat of formation [eV/atom] | -1.709 |
