Structure info
Layer group pmmn
Layer group number 46
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.024
Heat of formation [eV/atom] -0.799
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.944 0.000 0.000 Yes
2 0.000 3.350 0.000 Yes
3 0.000 0.000 20.896 No
Lengths [Å] 4.944 3.350 20.896
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 Nb2S6
Stoichiometry AB3
Number of atoms 8
Unit cell area [Å2] 16.564
Thickness [Å] 5.953

Nb2S6 (2NbS3-1)
Heat of formation [eV/atom] -0.80
Energy above convex hull [eV/atom] 0.02
Monolayers from C2DB
Nb7S12 (1Nb7S12-1) -1.17 eV/atom
Nb8S12 (4Nb2S3-1) -1.17 eV/atom
Nb9S12 (3Nb3S4-1) -1.13 eV/atom
Nb7S12 (1Nb7S12-2) -1.10 eV/atom
NbS2 (1NbS2-1) -1.08 eV/atom
Nb4S6 (2Nb2S3-1) -1.05 eV/atom
NbS2 (1NbS2-2) -1.05 eV/atom
Nb8S12 (4Nb2S3-2) -1.05 eV/atom
Nb4S12 (4NbS3-1) -0.82 eV/atom
Nb4S12 (4NbS3-2) -0.82 eV/atom
Nb2S6, (2NbS3-1) -0.80 eV/atom
Nb2S2 (2NbS-1) -0.77 eV/atom
Nb2S2 (2NbS-2) -0.72 eV/atom
S2Nb4 (2SNb2-1) -0.69 eV/atom
NbS2 (1NbS2-3) -0.68 eV/atom
Nb2S2 (2NbS-3) -0.64 eV/atom
Nb2S2 (2NbS-4) -0.57 eV/atom
Nb2S2 (2NbS-5) -0.49 eV/atom
Nb2S2 (2NbS-6) -0.47 eV/atom
S2 (2S-1) 0.45 eV/atom
S2 (2S-2) 0.62 eV/atom
Bulk crystals from OQMD123
Nb6S8 -1.18 eV/atom
NbS2 -1.08 eV/atom
Nb4S12 -0.81 eV/atom
Nb21S8 -0.61 eV/atom
Nb 0.00 eV/atom
S48 0.00 eV/atom

AB3/2NbS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.08

Cij (N/m) xx yy xy
xx 130.31 18.11 0.00
yy 18.88 155.13 0.00
xy 0.00 0.00 74.66
Stiffness tensor eigenvalues
Eigenvalue 0 74.66 N/m
Eigenvalue 1 120.45 N/m
Eigenvalue 2 164.99 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.761
DOS BZ

AB3/2NbS3/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.71
1 Nb 1.71
2 S -0.88
3 S -0.88
4 S -0.43
5 S -0.40
6 S -0.40
7 S -0.43

AB3/2NbS3/1/rpa-pol-x.png AB3/2NbS3/1/rpa-pol-z.png
AB3/2NbS3/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 33.669
Interband polarizability (y) [Å] 9.595
Interband polarizability (z) [Å] 0.611
Plasma frequency (x) [eV Å0.5] 7.675
Plasma frequency (y) [eV Å0.5] 12.673

Miscellaneous details
Unique ID 2NbS3-1
Number of atoms 8
Number of species 2
Formula Nb2S6
Reduced formula NbS3
Stoichiometry AB3
Unit cell area [Å2] 16.564
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbS3/Nb2S6-402432d57707
Old uid Nb2S6-402432d57707
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] 5.953
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] 5.511
Fermi level wrt. vacuum (PBE) [eV] -4.761
minhessianeig -1.081
Dynamically stable No
Interband polarizability (x) [Å] 33.669
Interband polarizability (y) [Å] 9.595
Interband polarizability (z) [Å] 0.611
Plasma frequency (x) [eV Å0.5] 7.675
Plasma frequency (y) [eV Å0.5] 12.673
Energy [eV] -51.513
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] 0.024
Heat of formation [eV/atom] -0.799