NbS2
Traditional Materials TRAMP-ID: mp-966 · Space group: R3m (#160)
Basic Information
Formula
NbS2
MP-ID
mp-966
Elements
2
Sites
3
Density
4.1715
g/cm³
Volume
62.51
ų
Cell a
3.3695
Å
Cell b
3.3695
Å
Cell c
6.6485
Å
α Angle
75.32
°
β Angle
75.32
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.93 | 6.3575 | 100.0 | (0,0,1) |
| 28.07 | 3.1787 | 1.5 | (0,0,2) |
| 31.00 | 2.8845 | 31.3 | (1,1,1) |
| 32.08 | 2.7904 | 28.9 | (1,1,0) |
| 36.09 | 2.4890 | 38.7 | (1,1,2) |
| 38.86 | 2.3177 | 41.7 | (1,0,2) |
| 42.67 | 2.1192 | 5.0 | (0,0,3) |
| 45.55 | 1.9915 | 9.0 | (1,1,3) |
| 45.55 | 1.9915 | 17.9 | (1,0,-2) |
| 49.36 | 1.8462 | 10.8 | (1,0,3) |
| 49.36 | 1.8462 | 5.4 | (1,1,-2) |
| 54.46 | 1.6848 | 21.9 | (2,1,1) |
| 56.51 | 1.6286 | 14.8 | (2,1,2) |
| 57.75 | 1.5965 | 5.4 | (1,1,4) |
| 58.03 | 1.5894 | 5.9 | (0,0,4) |
| 62.29 | 1.4906 | 2.7 | (1,0,4) |
| 62.29 | 1.4906 | 1.3 | (1,1,-3) |
| 64.00 | 1.4548 | 3.7 | (2,2,1) |
| 64.62 | 1.4423 | 1.2 | (2,2,2) |
| 64.62 | 1.4423 | 2.5 | (2,0,0) |
| 67.08 | 1.3952 | 3.9 | (2,0,2) |
| 67.08 | 1.3952 | 2.0 | (2,2,0) |
| 68.90 | 1.3628 | 2.4 | (2,2,3) |
| 68.90 | 1.3628 | 4.8 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-1.34673
eV/atom
Energy/atom
-7.47210
eV/atom
Energy above Hull
0.0018
eV/atom
Uncorrected Energy
-14.7560
eV/atom
Volume/atom
20.84
ų
c/a Ratio
1.9731
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8587
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013740
μB/ų
Elastic Properties
KVRH
9.643
GPa
GVRH
18.841
GPa
Young's Modulus E
34.230
GPa
Poisson Ratio ν
-0.092
Pugh Ratio K/G
0.512
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
3.807
Lame λ
-2.918
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-966
Reference Citation
The crystal structure and related material properties of NbS2 were obtained from the Materials Project database (MP-ID: mp-966, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36953448
_cell_length_b 3.36953448
_cell_length_c 6.64847555
_cell_angle_alpha 75.32080495
_cell_angle_beta 75.32080495
_cell_angle_gamma 59.99999799
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb1 S2'
_cell_volume 62.51091889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00026851 0.00026851 0.99919548 1.0
S S1 1 0.74886354 0.74886354 0.75341037 1.0
S S2 1 0.58486795 0.58486795 0.24539515 1.0
