| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.190 |
| Heat of formation [eV/atom] | -1.060 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| 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 | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | NbCl2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.850 |
| Thickness [Å] | 3.501 |
| NbCl2 (1NbCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.06 |
| Energy above convex hull [eV/atom] | 0.19 |
| 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] | -3.84 |
| Cij (N/m) | xx | yy | xy |
| xx | 85.51 | 35.56 | 0.01 |
| yy | 34.76 | 85.50 | 0.00 |
| xy | 0.00 | 0.00 | 49.56 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 49.56 N/m |
| Eigenvalue 1 | 50.35 N/m |
| Eigenvalue 2 | 120.66 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -4.053 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.26 |
| 1 | Cl | -0.63 |
| 2 | Cl | -0.63 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 20.200 |
| Interband polarizability (y) [Å] | 20.200 |
| Interband polarizability (z) [Å] | 0.379 |
| Plasma frequency (x) [eV Å0.5] | 9.645 |
| Plasma frequency (y) [eV Å0.5] | 9.645 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbCl2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbCl2 |
| Reduced formula | NbCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.850 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbCl2/NbCl2-ab7e1153d515 |
| Old uid | NbCl2-ab7e1153d515 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.501 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.333 |
| Fermi level wrt. vacuum [eV] | -4.053 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -3.836 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 20.200 |
| Interband polarizability (y) [Å] | 20.200 |
| Interband polarizability (z) [Å] | 0.379 |
| Plasma frequency (x) [eV Å0.5] | 9.645 |
| Plasma frequency (y) [eV Å0.5] | 9.645 |
| Energy [eV] | -17.075 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.190 |
| Heat of formation [eV/atom] | -1.060 |
