| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.108 |
| Heat of formation [eV/atom] | -1.862 |
| 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 | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb2Cl2O2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 12.999 |
| Thickness [Å] | 5.280 |
| Cl2Nb2O2 (2ClNbO-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.86 |
| Energy above convex hull [eV/atom] | 0.11 |
| Monolayers from C2DB | |
|---|---|
| Nb4O8 (4NbO2-1) | -2.42 eV/atom |
| Nb2O4 (2NbO2-1) | -2.38 eV/atom |
| NbO2 (1NbO2-1) | -2.37 eV/atom |
| NbO2 (1NbO2-2) | -2.35 eV/atom |
| Nb2Cl2O4 (2ClNbO2-1) | -2.32 eV/atom |
| NbO2 (1NbO2-3) | -2.20 eV/atom |
| Nb2Cl2O3 (1Cl2Nb2O3-1) | -2.09 eV/atom |
| Nb2O6 (2NbO3-1) | -2.07 eV/atom |
| Nb2Cl4O2 (2NbOCl2-1) | -1.90 eV/atom |
| Nb2Cl2O2, (2ClNbO-1) | -1.86 eV/atom |
| Nb4O12 (4NbO3-1) | -1.83 eV/atom |
| Nb2O2 (2NbO-1) | -1.53 eV/atom |
| Nb3Cl7O (1ONb3Cl7-1) | -1.49 eV/atom |
| Nb2Cl4O4 (2NbCl2O2-1) | -1.40 eV/atom |
| Nb3Cl8 (1Nb3Cl8-1) | -1.35 eV/atom |
| Nb2O2 (2NbO-2) | -1.30 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 |
| Nb2Cl2O (1OCl2Nb2-1) | -1.07 eV/atom |
| NbCl2 (1NbCl2-1) | -1.06 eV/atom |
| Nb2O2 (2NbO-3) | -1.02 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] | -13.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 306.05 | -1.78 | 0.00 |
| yy | 2.41 | 72.93 | 0.00 |
| xy | 0.00 | 0.00 | 45.75 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 45.75 N/m |
| Eigenvalue 1 | 72.95 N/m |
| Eigenvalue 2 | 306.03 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.000 |
| Fermi level wrt. vacuum | -5.120 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.83 |
| 1 | Nb | 1.84 |
| 2 | O | -1.28 |
| 3 | O | -1.27 |
| 4 | Cl | -0.56 |
| 5 | Cl | -0.56 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 57.706 |
| Interband polarizability (y) [Å] | 77.579 |
| Interband polarizability (z) [Å] | 0.489 |
| Plasma frequency (x) [eV Å0.5] | 9.058 |
| Plasma frequency (y) [eV Å0.5] | 12.553 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClNbO-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Nb2Cl2O2 |
| Reduced formula | NbClO |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 12.999 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/ClNbO/Cl2Nb2O2-3528526b0450 |
| Old uid | Cl2Nb2O2-3528526b0450 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.280 |
| 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] | 4.372 |
| Fermi level wrt. vacuum [eV] | -5.120 |
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -13.016 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 57.706 |
| Interband polarizability (y) [Å] | 77.579 |
| Interband polarizability (z) [Å] | 0.489 |
| Plasma frequency (x) [eV Å0.5] | 9.058 |
| Plasma frequency (y) [eV Å0.5] | 12.553 |
| Energy [eV] | -45.641 |
| 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] | 0.108 |
| Heat of formation [eV/atom] | -1.862 |
