Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.037
Heat of formation [eV/atom] -0.666
Dynamically stable Yes
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.342 0.000 0.000 Yes
2 -0.000 3.485 0.000 Yes
3 0.000 0.000 21.219 No
Lengths [Å] 5.342 3.485 21.219
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 46
Layer group pmmn
Space group number (bulk in AA-stacking) 59
Space group (bulk in AA-stacking) Pmmn
Point group mmm
Inversion symmetry Yes
Structure data
Formula Nb2Se6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 18.618
Thickness [Å] 6.167

Nb2Se6 (2NbSe3-1)
Heat of formation [eV/atom] -0.67
Energy above convex hull [eV/atom] 0.04
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

AB3/2NbSe3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 151.34 16.10 0.00
yy 13.95 132.30 0.00
xy 0.00 0.00 59.36
Stiffness tensor eigenvalues
Eigenvalue 0 59.36 N/m
Eigenvalue 1 124.06 N/m
Eigenvalue 2 159.58 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.662
DOS BZ

AB3/2NbSe3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.50
1 Nb 1.50
2 Se -0.70
3 Se -0.70
4 Se -0.40
5 Se -0.40
6 Se -0.40
7 Se -0.40

AB3/2NbSe3/1/rpa-pol-x.png AB3/2NbSe3/1/rpa-pol-z.png
AB3/2NbSe3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 48.673
Interband polarizability (y) [Å] 11.286
Interband polarizability (z) [Å] 0.651
Plasma frequency (x) [eV Å0.5] 7.050
Plasma frequency (y) [eV Å0.5] 14.798

Miscellaneous details
Unique ID 2NbSe3-1
Number of atoms 8
Number of species 2
Formula Nb2Se6
Reduced formula NbSe3
Stoichiometry AB3
Unit cell area [Å2] 18.618
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbSe3/Nb2Se6-b91e5b5d145b
Old uid Nb2Se6-b91e5b5d145b
Space group (bulk in AA-stacking) Pmmn
Space group number (bulk in AA-stacking) 59
Point group mmm
Inversion symmetry Yes
Layer group number 46
Layer group pmmn
2D Bravais type Rectangular (op)
Thickness [Å] 6.167
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.536
Fermi level wrt. vacuum (PBE) [eV] -4.662
minhessianeig -0.000
Dynamically stable Yes
Interband polarizability (x) [Å] 48.673
Interband polarizability (y) [Å] 11.286
Interband polarizability (z) [Å] 0.651
Plasma frequency (x) [eV Å0.5] 7.050
Plasma frequency (y) [eV Å0.5] 14.798
Energy [eV] -46.880
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.037
Heat of formation [eV/atom] -0.666