Basic Information
Formula
NbS2
MP-ID
mp-1008860
Elements
2
Sites
3
Density
4.1455
g/cm³
Volume
62.90
ų
Cell a
7.0352
Å
Cell b
7.0352
Å
Cell c
7.0352
Å
α Angle
154.83
°
β Angle
154.83
°
γ Angle
35.89
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 13.23 | 6.6929 | 100.0 | (1,1,-1) |
| 26.64 | 3.3465 | 1.6 | (2,2,-2) |
| 29.90 | 2.9883 | 9.1 | (1,0,0) |
| 35.53 | 2.5268 | 48.4 | (2,1,-1) |
| 40.43 | 2.2310 | 2.0 | (3,3,-3) |
| 41.66 | 2.1678 | 23.9 | (0,0,1) |
| 43.90 | 2.0623 | 18.5 | (1,1,0) |
| 44.95 | 2.0165 | 36.3 | (3,2,-2) |
| 50.14 | 1.8194 | 1.5 | (2,2,-1) |
| 54.87 | 1.6732 | 4.1 | (4,4,-4) |
| 56.74 | 1.6225 | 5.5 | (4,3,-3) |
| 59.45 | 1.5547 | 2.6 | (3,3,-2) |
| 60.39 | 1.5329 | 7.5 | (1,-1,1) |
| 62.12 | 1.4942 | 6.4 | (2,0,0) |
| 68.84 | 1.3639 | 1.9 | (1,0,1) |
| 70.33 | 1.3386 | 2.0 | (5,5,-5) |
| 71.19 | 1.3246 | 7.4 | (4,4,-3) |
| 72.06 | 1.3106 | 11.3 | (2,1,0) |
| 75.21 | 1.2634 | 1.3 | (4,2,-2) |
| 78.36 | 1.2203 | 13.4 | (3,2,-1) |
| 85.20 | 1.1389 | 4.8 | (5,5,-4) |
| 85.94 | 1.1310 | 1.5 | (6,5,-5) |
| 86.01 | 1.1303 | 4.6 | (5,3,-3) |
| 87.56 | 1.1142 | 3.2 | (4,3,-2) |
Energy Properties
Formation Energy/atom
-1.07942
eV/atom
Energy/atom
-7.20479
eV/atom
Energy above Hull
0.2691
eV/atom
Uncorrected Energy
-6.8695
eV/atom
Volume/atom
20.97
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
32.808
GPa
GVRH
25.033
GPa
Young's Modulus E
59.871
GPa
Poisson Ratio ν
0.196
Pugh Ratio K/G
1.311
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
66.350
Lame λ
16.119
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.523
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008860
Reference Citation
The crystal structure and related material properties of NbS2 were obtained from the Materials Project database (MP-ID: mp-1008860, 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 7.03520652
_cell_length_b 7.03520652
_cell_length_c 7.03520652
_cell_angle_alpha 154.83065497
_cell_angle_beta 154.83065497
_cell_angle_gamma 35.89337311
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb1 S2'
_cell_volume 62.90299332
_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 0.00000000 0.00000000 0.00000000 1.0
S S1 1 0.61059300 0.61059300 0.00000000 1.0
S S2 1 0.38940700 0.38940700 0.00000000 1.0
