NbS
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-647 · Space group: P6_3/mmc (#194)
Basic Information
Formula
NbS
MP-ID
mp-647
Elements
2
Sites
4
Density
6.5644
g/cm³
Volume
63.23
ų
Cell a
3.3065
Å
Cell b
3.3065
Å
Cell c
6.6777
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 26.70 | 3.3388 | 17.0 | (0,0,0,2) |
| 31.24 | 2.8635 | 18.5 | (1,0,-1,0) |
| 31.24 | 2.8635 | 37.0 | (1,-1,0,0) |
| 34.07 | 2.6318 | 3.9 | (1,0,-1,1) |
| 34.07 | 2.6318 | 7.7 | (1,-1,0,1) |
| 41.55 | 2.1736 | 100.0 | (1,0,-1,2) |
| 52.04 | 1.7574 | 2.0 | (1,0,-1,3) |
| 55.01 | 1.6694 | 9.2 | (0,0,0,4) |
| 55.59 | 1.6533 | 8.9 | (1,1,-2,0) |
| 55.59 | 1.6533 | 8.9 | (2,-1,-1,0) |
| 55.59 | 1.6533 | 8.9 | (1,-2,1,0) |
| 62.71 | 1.4816 | 3.2 | (1,1,-2,2) |
| 62.71 | 1.4816 | 3.2 | (2,-1,-1,2) |
| 62.71 | 1.4816 | 3.2 | (1,-2,1,2) |
| 64.63 | 1.4422 | 4.5 | (1,0,-1,4) |
| 64.63 | 1.4422 | 9.0 | (1,-1,0,4) |
| 65.16 | 1.4318 | 2.2 | (2,0,-2,0) |
| 65.16 | 1.4318 | 2.2 | (0,2,-2,0) |
| 65.16 | 1.4318 | 2.2 | (2,-2,0,0) |
| 71.73 | 1.3159 | 6.3 | (2,0,-2,2) |
| 71.73 | 1.3159 | 6.3 | (0,2,-2,2) |
| 71.73 | 1.3159 | 6.3 | (2,-2,0,2) |
| 82.03 | 1.1747 | 5.7 | (1,1,-2,4) |
| 82.03 | 1.1747 | 11.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-1.15249
eV/atom
Energy/atom
-8.27184
eV/atom
Energy above Hull
0.0657
eV/atom
Uncorrected Energy
-17.3863
eV/atom
Volume/atom
15.81
ų
c/a Ratio
2.0195
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
178.150
GPa
GVRH
100.771
GPa
Young's Modulus E
254.354
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.768
Vickers Hardness Est.
12.257
GPa
Ductility
Brittle
Anisotropy
1.036
Lame λ
110.969
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.665
Family
Binary Alloy
Matrix Element
Nb · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0360
Homogeneous Poisson ν
0.2620
Debye Temperature
516.6
K
Sound Velocity
4,356.0
m/s
Homogeneity
0.2620
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647
Reference Citation
The crystal structure and related material properties of NbS were obtained from the Materials Project database (MP-ID: mp-647, 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_NbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30651916
_cell_length_b 3.30651885
_cell_length_c 6.67764894
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998253
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS
_chemical_formula_sum 'Nb2 S2'
_cell_volume 63.22609185
_cell_formula_units_Z 2
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 0.50000000 1.0
Nb Nb1 1 -0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666700 0.33333300 0.75000000 1.0
S S3 1 0.33333300 0.66666700 0.25000000 1.0
