Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
ICSD id of parent bulk structure ICSD 645308
Mono/few-layer report(s) 10.1039/C7NR05572B
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -1.085
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 3.344 0.000 0.000 Yes
2 -1.672 2.896 0.000 Yes
3 0.000 0.000 18.124 No
Lengths [Å] 3.344 3.344 18.124
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula NbS2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 9.687
Thickness [Å] 3.121

NbS2 (1NbS2-1)
Heat of formation [eV/atom] -1.08
Energy above convex hull [eV/atom] 0.00
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

AB2/1NbS2/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.08

Cij (N/m) xx yy xy
xx 102.09 39.85 0.00
yy 39.90 101.84 0.00
xy 0.00 0.00 62.51
Stiffness tensor eigenvalues
Eigenvalue 0 62.09 N/m
Eigenvalue 1 62.51 N/m
Eigenvalue 2 141.84 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -6.096
DOS BZ

AB2/1NbS2/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Nb 1.63
1 S -0.81
2 S -0.81

AB2/1NbS2/1/rpa-pol-x.png AB2/1NbS2/1/rpa-pol-z.png
AB2/1NbS2/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 4.265
Interband polarizability (y) [Å] 4.265
Interband polarizability (z) [Å] 0.370
Plasma frequency (x) [eV Å0.5] 5.688
Plasma frequency (y) [eV Å0.5] 5.688

Miscellaneous details
Unique ID 1NbS2-1
Number of atoms 3
Number of species 2
Formula NbS2
Reduced formula NbS2
Stoichiometry AB2
Unit cell area [Å2] 9.687
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbS2/NbS2-c49575eb012a
Old uid NbS2-c49575eb012a
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.121
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
Miscellaneous details
gap_dir_nosoc 0.000
Vacuum level [eV] 4.234
Fermi level wrt. vacuum (PBE) [eV] -6.096
minhessianeig -1.085
Dynamically stable No
Interband polarizability (x) [Å] 4.265
Interband polarizability (y) [Å] 4.265
Interband polarizability (z) [Å] 0.370
Plasma frequency (x) [eV Å0.5] 5.688
Plasma frequency (y) [eV Å0.5] 5.688
Energy [eV] -21.736
ICSD id of parent bulk structure ICSD 645308
Mono/few-layer report(s) 10.1039/C7NR05572B
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] 0.000
Heat of formation [eV/atom] -1.085