| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.839 |
| Heat of formation [eV/atom] | -0.098 |
| 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 | Nb2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 13.938 |
| Thickness [Å] | 3.891 |
| Cl2Nb2 (2ClNb-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.84 |
| 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] | -4.94 |
| Cij (N/m) | xx | yy | xy |
| xx | -15.40 | 110.01 | 0.40 |
| yy | 110.20 | -15.71 | -0.79 |
| xy | -0.07 | 0.08 | -128.53 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -128.50 N/m |
| Eigenvalue 1 | -125.69 N/m |
| Eigenvalue 2 | 94.55 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -3.457 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.71 |
| 1 | Cl | -0.71 |
| 2 | Nb | 0.71 |
| 3 | Nb | 0.71 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClNb-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Nb2Cl2 |
| Reduced formula | NbCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 13.938 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-681838ff9640 |
| Old uid | Cl2Nb2-681838ff9640 |
| 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] | 3.891 |
| Miscellaneous details | |
|---|---|
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.727 |
| Fermi level wrt. vacuum [eV] | -3.457 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -4.944 |
| Dynamically stable | No |
| Energy [eV] | -24.615 |
| 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] | 0.839 |
| Heat of formation [eV/atom] | -0.098 |
