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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.854 -0.000 0.000 Yes
2 0.000 3.854 0.000 Yes
3 -0.000 0.000 19.016 No
Lengths [Å] 3.854 3.854 19.016
Angles [°] 90.000 90.000 90.000

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
Bulk crystals from OQMD123
Nb6Se8 -0.91 eV/atom
Nb4Se8 -0.88 eV/atom
Nb6Se18 -0.69 eV/atom
Nb8Se4 -0.55 eV/atom
Nb4Se18 -0.54 eV/atom
Nb 0.00 eV/atom
Se3 0.00 eV/atom

AB2/1NbSe2/3/phonon_bs.png
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
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]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.704
DOS BZ

AB2/1NbSe2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.45
1 Se -0.72
2 Se -0.72

Spin spiral dispersion
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.]
Magnetic anisotropy energy
Spinorbit properties @ Qmin
Spinorbit bandwidth [meV] 0.0
Spinorbit minimum (θ, φ) (0.0, 0.0)

AB2/1NbSe2/3/rpa-pol-x.png AB2/1NbSe2/3/rpa-pol-z.png
AB2/1NbSe2/3/rpa-pol-y.png
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