| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.268 |
| Heat of formation [eV/atom] | -2.369 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| 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 | NbO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.398 |
| Thickness [Å] | 2.067 |
| NbO2 (1NbO2-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.37 |
| Energy above convex hull [eV/atom] | 0.27 |
| 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] | -1.92 |
| Cij (N/m) | xx | yy | xy |
| xx | 125.10 | 20.15 | 0.16 |
| yy | 20.95 | 126.14 | 0.16 |
| xy | -0.00 | 0.00 | 104.31 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 104.31 N/m |
| Eigenvalue 1 | 105.07 N/m |
| Eigenvalue 2 | 146.18 N/m |
| Total magnetic moment [μB] | 0.997 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.318 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.317 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 65.843 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.212 |
| 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 | 0.757 | -0.069 |
| 1 | O | 0.028 | -0.002 |
| 2 | O | 0.028 | -0.002 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.999 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 2.37 |
| 1 | O | -1.18 |
| 2 | O | -1.18 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 11.094 |
| Interband polarizability (y) [Å] | 11.094 |
| Interband polarizability (z) [Å] | 0.224 |
| Plasma frequency (x) [eV Å0.5] | 3.955 |
| Plasma frequency (y) [eV Å0.5] | 3.955 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbO2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbO2 |
| Reduced formula | NbO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.398 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbO2/NbO2-d28ff38d2cac |
| Old uid | NbO2-d28ff38d2cac |
| 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] | 2.067 |
| 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] | 3.437 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.999 |
| minhessianeig | -1.922 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 11.094 |
| Interband polarizability (y) [Å] | 11.094 |
| Interband polarizability (z) [Å] | 0.224 |
| Plasma frequency (x) [eV Å0.5] | 3.955 |
| Plasma frequency (y) [eV Å0.5] | 3.955 |
| Energy [eV] | -27.682 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.997 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.318 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.317 |
| Nearest neighbor exchange coupling [meV] | 65.843 |
| Anisotropic exchange (out-of-plane) [meV] | -0.212 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Energy above convex hull [eV/atom] | 0.268 |
| Heat of formation [eV/atom] | -2.369 |
