NbS2
传统材料 TRAMP-ID: mp-995122 · Space group: P-3m1 (#164)
Basic Information
Formula
NbS2
MP-ID
mp-995122
Elements
2
Sites
3
Density
4.1920
g/cm³
Volume
62.21
ų
Cell a
3.4032
Å
Cell b
3.4032
Å
Cell c
6.2020
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 14.28 | 6.2020 | 100.0 | (0,0,0,1) |
| 28.79 | 3.1010 | 1.5 | (0,0,0,2) |
| 30.33 | 2.9472 | 19.4 | (1,0,-1,0) |
| 33.67 | 2.6620 | 93.9 | (1,0,-1,1) |
| 42.31 | 2.1363 | 65.0 | (1,0,-1,2) |
| 43.79 | 2.0673 | 5.0 | (0,0,0,3) |
| 53.88 | 1.7016 | 16.0 | (2,-1,-1,0) |
| 53.88 | 1.7016 | 8.0 | (1,1,-2,0) |
| 54.19 | 1.6925 | 23.6 | (1,0,-1,3) |
| 56.04 | 1.6409 | 10.7 | (2,-1,-1,1) |
| 56.04 | 1.6409 | 5.4 | (1,1,-2,1) |
| 59.63 | 1.5505 | 5.8 | (0,0,0,4) |
| 63.09 | 1.4736 | 1.7 | (2,-2,0,0) |
| 65.06 | 1.4337 | 4.3 | (2,-2,0,1) |
| 65.06 | 1.4337 | 8.5 | (2,0,-2,1) |
| 68.36 | 1.3722 | 3.9 | (1,0,-1,4) |
| 70.79 | 1.3310 | 4.4 | (2,-2,0,2) |
| 70.79 | 1.3310 | 8.9 | (2,0,-2,2) |
| 71.86 | 1.3138 | 2.2 | (1,-2,1,3) |
| 71.86 | 1.3138 | 4.4 | (2,-1,-1,3) |
| 76.85 | 1.2404 | 1.1 | (0,0,0,5) |
| 79.95 | 1.2000 | 2.5 | (2,-2,0,3) |
| 79.95 | 1.2000 | 4.9 | (2,0,-2,3) |
| 84.55 | 1.1461 | 4.3 | (1,-2,1,4) |
Energy Properties
Formation Energy/atom
-1.30552
eV/atom
Energy/atom
-7.43089
eV/atom
Energy above Hull
0.0430
eV/atom
Uncorrected Energy
-14.7148
eV/atom
Volume/atom
20.74
ų
c/a Ratio
1.8224
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
11.912
GPa
GVRH
13.306
GPa
Young's Modulus E
29.088
GPa
Poisson Ratio ν
0.093
Pugh Ratio K/G
0.895
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-169.608
Lame λ
3.041
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
0.674
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-995122
Reference Citation
The crystal structure and related material properties of NbS2 were obtained from the Materials Project database (MP-ID: mp-995122, 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 3.40315472
_cell_length_b 3.40315494
_cell_length_c 6.20199946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000809
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb1 S2'
_cell_volume 62.20506345
_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 0.33333300 0.66666700 0.24651242 1.0
S S2 1 0.66666700 0.33333300 0.75348758 1.0
