NbS2
Traditional Materials TRAMP-ID: mp-632475 · Space group: Amm2 (#38)
Basic Information
Formula
NbS2
MP-ID
mp-632475
Elements
2
Sites
3
Density
4.6558
g/cm³
Volume
56.01
ų
Cell a
5.2121
Å
Cell b
5.2121
Å
Cell c
3.5438
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
144.42
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 17.87 | 4.9629 | 97.2 | (1,-1,0) |
| 25.13 | 3.5438 | 53.6 | (0,0,1) |
| 29.46 | 3.0323 | 23.4 | (1,0,0) |
| 31.01 | 2.8840 | 47.7 | (1,-1,1) |
| 36.20 | 2.4815 | 16.0 | (2,-2,0) |
| 39.10 | 2.3040 | 100.0 | (1,0,1) |
| 39.27 | 2.2944 | 69.1 | (2,-1,0) |
| 44.58 | 2.0327 | 32.2 | (2,-2,1) |
| 47.19 | 1.9260 | 58.9 | (2,-1,1) |
| 51.58 | 1.7719 | 19.5 | (0,0,2) |
| 54.47 | 1.6846 | 13.9 | (3,-2,0) |
| 55.03 | 1.6688 | 9.5 | (1,-1,2) |
| 55.55 | 1.6543 | 6.2 | (3,-3,0) |
| 57.92 | 1.5923 | 13.5 | (1,1,0) |
| 60.52 | 1.5299 | 6.5 | (1,0,2) |
| 60.89 | 1.5215 | 3.2 | (3,-2,1) |
| 61.12 | 1.5161 | 6.9 | (2,0,0) |
| 61.90 | 1.4990 | 19.6 | (3,-3,1) |
| 64.12 | 1.4524 | 7.3 | (1,1,1) |
| 64.64 | 1.4420 | 5.6 | (2,-2,2) |
| 66.70 | 1.4024 | 26.9 | (2,-1,2) |
| 67.15 | 1.3939 | 9.5 | (2,0,1) |
| 70.24 | 1.3401 | 4.3 | (3,-1,0) |
| 73.04 | 1.2954 | 8.8 | (4,-3,0) |
Energy Properties
Formation Energy/atom
-1.05700
eV/atom
Energy/atom
-7.18237
eV/atom
Energy above Hull
0.2915
eV/atom
Uncorrected Energy
-6.8470
eV/atom
Volume/atom
18.67
ų
c/a Ratio
0.6799
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0961
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001720
μB/ų
Elastic Properties
Elastic data not available
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
0.508
Family
Binary Alloy
Matrix Element
S · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-632475
Reference Citation
The crystal structure and related material properties of NbS2 were obtained from the Materials Project database (MP-ID: mp-632475, 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 5.21208670
_cell_length_b 5.21208670
_cell_length_c 3.54383400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.42439337
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbS2
_chemical_formula_sum 'Nb1 S2'
_cell_volume 56.00837718
_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 0.03033700 0.96966300 0.00000000 1.0
S S1 1 0.34872700 0.65127300 0.00000000 1.0
S S2 1 0.62686600 0.37313400 0.50000000 1.0
