NbS2

传统材料 TRA

MP-ID: mp-10033 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbS2

MP-ID

mp-10033

Elements

Sites

Density

4.2033

g/cm³

Volume

124.08

Å³

Cell a

3.3688

Cell b

3.3688

Cell c

12.6247

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

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.03	6.3123	100.0	(0,0,0,2)
28.28	3.1562	1.5	(0,0,0,4)
30.64	2.9174	18.4	(1,0,-1,0)
31.47	2.8425	15.2	(1,0,-1,1)
33.85	2.6483	66.1	(1,0,-1,2)
37.51	2.3976	8.3	(1,0,-1,3)
42.18	2.1424	42.5	(1,0,-1,4)
42.18	2.1424	21.2	(1,-1,0,4)
42.99	2.1041	5.3	(0,0,0,6)
47.63	1.9092	4.4	(1,0,-1,5)
53.71	1.7066	17.8	(1,0,-1,6)
54.48	1.6844	7.5	(1,1,-2,0)
54.48	1.6844	7.5	(1,-2,1,0)
54.48	1.6844	7.5	(2,-1,-1,0)
56.55	1.6274	5.0	(1,1,-2,2)
56.55	1.6274	10.0	(2,-1,-1,2)
58.49	1.5781	6.0	(0,0,0,8)
60.34	1.5341	1.1	(1,0,-1,7)
64.28	1.4491	1.0	(2,0,-2,1)
65.70	1.4213	6.1	(2,0,-2,2)
65.70	1.4213	3.1	(2,-2,0,2)
67.48	1.3880	3.9	(1,0,-1,8)
71.21	1.3241	4.2	(0,2,-2,4)
71.21	1.3241	4.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-1.34854

eV/atom

Energy/atom

-7.47391

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7578

eV/atom

Volume/atom

20.68

Å³

c/a Ratio

3.7476

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7277

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013920

μB/Å³

Elastic Properties

K_VRH

26.113

GPa

G_VRH

13.219

GPa

Young's Modulus E

33.931

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.975

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-863.161

Lame λ

17.300

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

Score

0.703

Family

Binary Alloy

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (5)

aaadmrdk aaadtafy aaaegvoq aaaesnhm aaafbwei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10033

Reference Citation

The crystal structure and related material properties of NbS2 were obtained from the Materials Project database (MP-ID: mp-10033, 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   3.36876760
_cell_length_b   3.36876769
_cell_length_c   12.62466552
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998878
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbS2
_chemical_formula_sum   'Nb2 S4'
_cell_volume   124.07739745
_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  0.75000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.25000000  1.0
  S  S2  1  0.33333300  0.66666700  0.37381142  1.0
  S  S3  1  0.66666700  0.33333300  0.87381142  1.0
  S  S4  1  0.33333300  0.66666700  0.12618858  1.0
  S  S5  1  0.66666700  0.33333300  0.62618858  1.0

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