| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.117 |
| Heat of formation [eV/atom] | -1.220 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| 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 | Nb2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 29.397 |
| Thickness [Å] | 3.024 |
| Nb2Cl6 (2NbCl3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.22 |
| Energy above convex hull [eV/atom] | 0.12 |
| Monolayers from C2DB | |
|---|---|
| Nb3Cl8 (1Nb3Cl8-1) | -1.35 eV/atom |
| Nb2Cl6, (2NbCl3-1) | -1.22 eV/atom |
| Nb2Cl6 (2NbCl3-2) | -1.19 eV/atom |
| NbCl4 (1NbCl4-1) | -1.16 eV/atom |
| Nb2Cl4 (2NbCl2-1) | -1.13 eV/atom |
| NbCl2 (1NbCl2-1) | -1.06 eV/atom |
| NbCl2 (1NbCl2-2) | -0.96 eV/atom |
| NbCl2 (1NbCl2-3) | -0.76 eV/atom |
| Nb2Cl2 (2ClNb-1) | -0.17 eV/atom |
| Nb2Cl2 (2ClNb-2) | -0.10 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -6.77 |
| Cij (N/m) | xx | yy | xy |
| xx | -181.04 | 240.29 | 0.97 |
| yy | 97.41 | -32.31 | 0.35 |
| xy | 0.01 | -0.01 | -214.89 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -276.78 N/m |
| Eigenvalue 1 | -214.89 N/m |
| Eigenvalue 2 | 63.43 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.000 |
| Fermi level wrt. vacuum | -4.990 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.76 |
| 1 | Nb | 1.76 |
| 2 | Cl | -0.58 |
| 3 | Cl | -0.59 |
| 4 | Cl | -0.59 |
| 5 | Cl | -0.58 |
| 6 | Cl | -0.59 |
| 7 | Cl | -0.59 |
| Total magnetic moment [μB] | 1.988 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.331 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.338 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 67.273 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.288 |
| 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 | Nb | 0.679 | -0.029 |
| 1 | Nb | 0.679 | -0.029 |
| 2 | Cl | 0.016 | 0.001 |
| 3 | Cl | 0.016 | 0.001 |
| 4 | Cl | 0.016 | 0.001 |
| 5 | Cl | 0.016 | 0.001 |
| 6 | Cl | 0.016 | 0.001 |
| 7 | Cl | 0.016 | 0.001 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 43.645 |
| Interband polarizability (y) [Å] | 43.645 |
| Interband polarizability (z) [Å] | 0.343 |
| Plasma frequency (x) [eV Å0.5] | 3.520 |
| Plasma frequency (y) [eV Å0.5] | 3.520 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2NbCl3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Nb2Cl6 |
| Reduced formula | NbCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 29.397 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbCl3/Nb2Cl6-ca5dfc8256fa |
| Old uid | Nb2Cl6-ca5dfc8256fa |
| 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] | 3.024 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.497 |
| Fermi level wrt. vacuum [eV] | -4.990 |
| Miscellaneous details | |
|---|---|
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -6.770 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 43.645 |
| Interband polarizability (y) [Å] | 43.645 |
| Interband polarizability (z) [Å] | 0.343 |
| Plasma frequency (x) [eV Å0.5] | 3.520 |
| Plasma frequency (y) [eV Å0.5] | 3.520 |
| Energy [eV] | -41.126 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.988 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.331 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.338 |
| Nearest neighbor exchange coupling [meV] | 67.273 |
| Anisotropic exchange (out-of-plane) [meV] | 0.288 |
| 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] | 0.117 |
| Heat of formation [eV/atom] | -1.220 |
