Structure info | |
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Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.555 |
Heat of formation [eV/atom] | -0.250 |
Dynamically stable | No |
Basic properties | |
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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 | |
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Formula | Nb2Se2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 9.596 |
Thickness [Å] | 5.988 |
Nb2Se2 (2NbSe-4) | |
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Heat of formation [eV/atom] | -0.25 |
Energy above convex hull [eV/atom] | 0.55 |
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] | -1.32 |
Cij (N/m) | xx | yy | xy |
xx | 151.24 | -33.45 | 0.07 |
yy | 119.41 | 9.81 | 0.08 |
xy | 2.86 | -1.88 | 79.24 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 48.81 N/m |
Eigenvalue 1 | 79.23 N/m |
Eigenvalue 2 | 112.24 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 0.351 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.029 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.029 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 17.657 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.009 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 1 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Nb | 0.105 | -0.025 |
1 | Se | 0.012 | -0.000 |
2 | Se | 0.012 | -0.000 |
3 | Nb | 0.105 | -0.025 |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.692 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 0.69 |
1 | Se | -0.68 |
2 | Se | -0.68 |
3 | Nb | 0.68 |
Properties | |
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Interband polarizability (x) [Å] | 116.210 |
Interband polarizability (y) [Å] | 118.172 |
Interband polarizability (z) [Å] | 0.623 |
Plasma frequency (x) [eV Å0.5] | 5.339 |
Plasma frequency (y) [eV Å0.5] | 5.355 |
Miscellaneous details | |
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Unique ID | 2NbSe-4 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Nb2Se2 |
Reduced formula | NbSe |
Stoichiometry | AB |
Unit cell area [Å2] | 9.596 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/NbSe/Nb2Se2-953130c3a422 |
Old uid | Nb2Se2-953130c3a422 |
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] | 5.988 |
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] | 5.542 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -4.692 |
minhessianeig | -1.317 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 116.210 |
Interband polarizability (y) [Å] | 118.172 |
Interband polarizability (z) [Å] | 0.623 |
Plasma frequency (x) [eV Å0.5] | 5.339 |
Plasma frequency (y) [eV Å0.5] | 5.355 |
Energy [eV] | -28.617 |
Magnetic | Yes |
Total magnetic moment [μB] | 0.351 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.029 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.029 |
Nearest neighbor exchange coupling [meV] | 17.657 |
Anisotropic exchange (out-of-plane) [meV] | -0.009 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 1 |
Energy above convex hull [eV/atom] | 0.555 |
Heat of formation [eV/atom] | -0.250 |