| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.763 |
| Heat of formation [eV/atom] | -0.174 |
| 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 | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.357 |
| Thickness [Å] | 3.340 |
| Cl2Nb2 (2ClNb-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.17 |
| Energy above convex hull [eV/atom] | 0.76 |
| 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] | -3.15 |
| Cij (N/m) | xx | yy | xy |
| xx | 39.21 | 105.67 | -0.00 |
| yy | 105.62 | 39.32 | -0.00 |
| xy | 0.00 | 0.00 | 110.36 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -66.38 N/m |
| Eigenvalue 1 | 110.36 N/m |
| Eigenvalue 2 | 144.91 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.000 |
| Fermi level wrt. vacuum | -3.143 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.69 |
| 1 | Cl | -0.69 |
| 2 | Nb | 0.69 |
| 3 | Nb | 0.69 |
| Total magnetic moment [μB] | 0.584 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.210 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.210 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 8.820 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.156 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Cl | -0.001 | 0.001 |
| 1 | Cl | -0.001 | 0.001 |
| 2 | Nb | 0.205 | -0.046 |
| 3 | Nb | 0.205 | -0.046 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 14.995 |
| Interband polarizability (y) [Å] | 14.995 |
| Interband polarizability (z) [Å] | 2.605 |
| Plasma frequency (x) [eV Å0.5] | 7.303 |
| Plasma frequency (y) [eV Å0.5] | 7.303 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClNb-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Nb2Cl2 |
| Reduced formula | NbCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.357 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-180f06e796b4 |
| Old uid | Cl2Nb2-180f06e796b4 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.340 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.456 |
| Fermi level wrt. vacuum [eV] | -3.143 |
| Miscellaneous details | |
|---|---|
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -3.146 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 14.995 |
| Interband polarizability (y) [Å] | 14.995 |
| Interband polarizability (z) [Å] | 2.605 |
| Plasma frequency (x) [eV Å0.5] | 7.303 |
| Plasma frequency (y) [eV Å0.5] | 7.303 |
| Energy [eV] | -24.920 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.584 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.210 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.210 |
| Nearest neighbor exchange coupling [meV] | 8.820 |
| Anisotropic exchange (out-of-plane) [meV] | -0.156 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Energy above convex hull [eV/atom] | 0.763 |
| Heat of formation [eV/atom] | -0.174 |
