| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.438 |
| Heat of formation [eV/atom] | -0.441 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | NbSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 14.850 |
| Thickness [Å] | 3.083 |
| NbSe2 (1NbSe2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.44 |
| Energy above convex hull [eV/atom] | 0.44 |
| Monolayers from C2DB | |
|---|---|
| Nb7Se12 (1Nb7Se12-1) | -0.90 eV/atom |
| Nb8Se12 (4Nb2Se3-1) | -0.88 eV/atom |
| NbSe2 (1NbSe2-1) | -0.88 eV/atom |
| Nb4Se6 (2Nb2Se3-1) | -0.87 eV/atom |
| Nb7Se12 (1Nb7Se12-2) | -0.85 eV/atom |
| NbSe2 (1NbSe2-2) | -0.85 eV/atom |
| Nb9Se12 (3Nb3Se4-1) | -0.82 eV/atom |
| Nb8Se12 (4Nb2Se3-2) | -0.80 eV/atom |
| Nb9Se12 (3Nb3Se4-2) | -0.75 eV/atom |
| Nb4Se12 (4NbSe3-1) | -0.70 eV/atom |
| Nb2Se6 (2NbSe3-1) | -0.67 eV/atom |
| Se2Nb4 (2SeNb2-1) | -0.55 eV/atom |
| Nb2Se2 (2NbSe-1) | -0.53 eV/atom |
| Nb2Se2 (2NbSe-2) | -0.51 eV/atom |
| Nb2Se2 (2NbSe-3) | -0.46 eV/atom |
| NbSe2, (1NbSe2-3) | -0.44 eV/atom |
| Nb2Se2 (2NbSe-4) | -0.25 eV/atom |
| Nb2Se2 (2NbSe-5) | -0.23 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 7.85 | 11.19 | 0.24 |
| yy | 12.13 | 7.58 | 0.24 |
| xy | 0.00 | 0.00 | 10.21 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -3.93 N/m |
| Eigenvalue 1 | 10.21 N/m |
| Eigenvalue 2 | 19.37 N/m |
| Total magnetic moment [μB] | 0.910 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.537 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.537 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 31.419 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.254 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Nb | 0.728 | -0.022 |
| 1 | Se | -0.027 | -0.004 |
| 2 | Se | -0.027 | -0.004 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.704 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.45 |
| 1 | Se | -0.72 |
| 2 | Se | -0.72 |
| Spin spiral properties | |
|---|---|
| Qmin | [0. 0. 0.] |
| Band gap (Qmin) [eV] | 0.00 |
| Spiral bandwidth [meV] | 2.1 |
| Dzyaloshinskii-Moriya vector @ Γ | |
|---|---|
| D(qa1) (meV / Å-1) | [0. 0. 0.] |
| D(qa2) (meV / Å-1) | [0. 0. 0.] |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 0.0 |
| Spin–orbit minimum (θ, φ) | (0.0, 0.0) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 10.606 |
| Interband polarizability (y) [Å] | 10.637 |
| Interband polarizability (z) [Å] | 0.368 |
| Plasma frequency (x) [eV Å0.5] | 3.073 |
| Plasma frequency (y) [eV Å0.5] | 3.079 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1NbSe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | NbSe2 |
| Reduced formula | NbSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 14.850 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbSe2/NbSe2-ac4c6dbefacf |
| Old uid | NbSe2-ac4c6dbefacf |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.083 |
| 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] | 2.947 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.704 |
| minhessianeig | 0.000 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 10.606 |
| Interband polarizability (y) [Å] | 10.637 |
| Interband polarizability (z) [Å] | 0.368 |
| Plasma frequency (x) [eV Å0.5] | 3.073 |
| Plasma frequency (y) [eV Å0.5] | 3.079 |
| Energy [eV] | -18.614 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.910 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.537 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.537 |
| Nearest neighbor exchange coupling [meV] | 31.419 |
| Anisotropic exchange (out-of-plane) [meV] | 0.254 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Energy above convex hull [eV/atom] | 0.438 |
| Heat of formation [eV/atom] | -0.441 |
