NbSnS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9586 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NbSnS2

MP-ID

mp-9586

Elements

Sites

Density

5.3661

g/cm³

Volume

170.66

Å³

Cell a

3.3556

Cell b

3.3556

Cell c

17.5015

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
10.11	8.7507	2.0	(0,0,0,2)
20.30	4.3754	100.0	(0,0,0,4)
30.65	2.9169	10.0	(0,0,0,6)
30.77	2.9060	47.1	(1,-1,0,0)
30.77	2.9060	23.6	(1,0,-1,0)
31.20	2.8667	15.9	(0,1,-1,1)
31.20	2.8667	15.9	(1,-1,0,1)
31.20	2.8667	15.9	(1,0,-1,1)
32.46	2.7579	81.2	(1,-1,0,2)
32.46	2.7579	40.6	(1,0,-1,2)
34.48	2.6011	24.1	(1,-1,0,3)
34.48	2.6011	12.1	(1,0,-1,3)
37.14	2.4207	3.3	(1,-1,0,4)
37.14	2.4207	1.7	(1,0,-1,4)
40.34	2.2359	7.7	(0,1,-1,5)
40.34	2.2359	15.5	(1,0,-1,5)
41.27	2.1877	22.0	(0,0,0,8)
43.98	2.0587	95.7	(1,-1,0,6)
43.98	2.0587	47.9	(1,0,-1,6)
48.00	1.8953	9.3	(1,-1,0,7)
48.00	1.8953	4.6	(1,0,-1,7)
52.35	1.7478	4.1	(1,-1,0,8)
52.35	1.7478	2.1	(1,0,-1,8)
54.71	1.6778	18.2	(1,-2,1,0)

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Energy Properties

Formation Energy/atom

-1.10842

eV/atom

Energy/atom

-6.70484

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3294

eV/atom

Volume/atom

21.33

Å³

c/a Ratio

5.2157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

68.640

GPa

G_VRH

28.417

GPa

Young's Modulus E

74.913

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.415

Vickers Hardness Est.

2.050

GPa

Ductility

Brittle

Anisotropy

3.825

Lame λ

49.695

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2373

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4198

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.724

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.8250

Homogeneous Poisson ν

0.3180

Debye Temperature

276.5

Sound Velocity

2,576.4

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (5)

aaadmmeg aaadsotm aaaemhmn aaaetzwa aaafxdgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9586

Reference Citation

The crystal structure and related material properties of NbSnS2 were obtained from the Materials Project database (MP-ID: mp-9586, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NbSnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35555019
_cell_length_b   3.35555175
_cell_length_c   17.50146048
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSnS2
_chemical_formula_sum   'Nb2 Sn2 S4'
_cell_volume   170.66032943
_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  0.66666700  0.33333300  0.75000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn2  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.00000000  0.00000000  0.33910024  1.0
  S  S5  1  0.00000000  0.00000000  0.83910024  1.0
  S  S6  1  -0.00000000  0.00000000  0.16089976  1.0
  S  S7  1  -0.00000000  0.00000000  0.66089976  1.0

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