| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.291 |
| Heat of formation [eV/atom] | -2.346 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | NbO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 7.626 |
| Thickness [Å] | 2.357 |
| NbO2 (1NbO2-2) | |
|---|---|
| Heat of formation [eV/atom] | -2.35 |
| Energy above convex hull [eV/atom] | 0.29 |
| 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 |
| NbO2 (1NbO2-3) | -2.20 eV/atom |
| Nb2O6 (2NbO3-1) | -2.07 eV/atom |
| Nb4O12 (4NbO3-1) | -1.83 eV/atom |
| Nb2O2 (2NbO-1) | -1.53 eV/atom |
| Nb2O2 (2NbO-2) | -1.30 eV/atom |
| Nb2O2 (2NbO-3) | -1.02 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 189.78 | 85.54 | 0.23 |
| yy | 86.25 | 190.12 | 0.18 |
| xy | 0.00 | 0.00 | 102.33 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 102.33 N/m |
| Eigenvalue 1 | 104.06 N/m |
| Eigenvalue 2 | 275.84 N/m |
| Total magnetic moment [μB] | 0.495 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.665 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.665 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 9.072 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.353 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Nb | 0.317 | 0.035 |
| 1 | O | 0.016 | 0.003 |
| 2 | O | 0.016 | 0.003 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -7.020 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 2.17 |
| 1 | O | -1.08 |
| 2 | O | -1.09 |
| Spin spiral properties | |
|---|---|
| Qmin | [0.05 0. 0. ] |
| Band gap (Qmin) [eV] | 0.00 |
| Spiral bandwidth [meV] | 1.9 |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 1.5 |
| Spin–orbit minimum (θ, φ) | (0.0, 0.0) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.584 |
| Interband polarizability (y) [Å] | 2.584 |
| Interband polarizability (z) [Å] | 0.241 |
| Plasma frequency (x) [eV Å0.5] | 5.148 |
| Plasma frequency (y) [eV Å0.5] | 5.148 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbO2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbO2 |
| Reduced formula | NbO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 7.626 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbO2/NbO2-5f301fca16ab |
| Old uid | NbO2-5f301fca16ab |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.357 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.847 |
| Fermi level wrt. vacuum (PBE) [eV] | -7.020 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 2.584 |
| Interband polarizability (y) [Å] | 2.584 |
| Interband polarizability (z) [Å] | 0.241 |
| Plasma frequency (x) [eV Å0.5] | 5.148 |
| Plasma frequency (y) [eV Å0.5] | 5.148 |
| Energy [eV] | -27.613 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.495 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.665 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.665 |
| Nearest neighbor exchange coupling [meV] | 9.072 |
| Anisotropic exchange (out-of-plane) [meV] | 0.353 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.291 |
| Heat of formation [eV/atom] | -2.346 |
