Structure info | |
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Layer group | p-4m2 |
Layer group number | 59 |
Structure origin | original03-18 |
Stability | |
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Energy above convex hull [eV/atom] | 0.438 |
Heat of formation [eV/atom] | -0.441 |
Dynamically stable | No |
Basic properties | |
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Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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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 | |
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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 | |
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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 |
Property | Value |
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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 | Value |
---|---|
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] | |
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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 | |
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Qmin | [0. 0. 0.] |
Band gap (Qmin) [eV] | 0.00 |
Spiral bandwidth [meV] | 2.1 |
Dzyaloshinskii-Moriya vector @ Γ | |
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D(qa1) (meV / Å-1) | [0. 0. 0.] |
D(qa2) (meV / Å-1) | [0. 0. 0.] |
Spin–orbit properties @ Qmin | |
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Spin–orbit bandwidth [meV] | 0.0 |
Spin–orbit minimum (θ, φ) | (0.0, 0.0) |
Properties | |
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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 | |
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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 |