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Zn3(InS3)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-637614 · Space group: P3m1 (#156)

Basic Information

Formula
Zn3(InS3)2
MP-ID
mp-637614
Elements
3
Sites
11
Density
4.1361
g/cm³
Volume
248.22
ų
Cell a
3.9062
Å
Cell b
3.9062
Å
Cell c
18.7841
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
4.70 18.7841 21.4 (0,0,0,1)
9.42 9.3920 3.2 (0,0,0,2)
14.14 6.2614 19.0 (0,0,0,3)
23.68 3.7568 56.3 (0,0,0,5)
26.35 3.3829 18.2 (1,0,-1,0)
26.78 3.3293 36.8 (1,0,-1,1)
28.04 3.1827 100.0 (1,0,-1,2)
30.02 2.9763 5.2 (1,-1,0,3)
30.02 2.9763 10.5 (1,0,-1,3)
32.62 2.7448 35.9 (1,0,-1,4)
33.39 2.6834 3.9 (0,0,0,7)
35.72 2.5139 15.0 (1,0,-1,5)
38.33 2.3480 2.2 (0,0,0,8)
39.21 2.2977 6.4 (1,-1,0,6)
39.21 2.2977 12.8 (1,0,-1,6)
43.02 2.1023 14.5 (1,-1,0,7)
43.02 2.1023 29.0 (1,0,-1,7)
46.50 1.9531 41.3 (2,-1,-1,0)
46.50 1.9531 20.7 (1,1,-2,0)
47.11 1.9289 4.3 (1,0,-1,8)
48.46 1.8784 2.2 (0,0,0,10)
48.85 1.8645 3.2 (2,-1,-1,3)
48.85 1.8645 1.6 (1,1,-2,3)
51.45 1.7763 35.6 (1,0,-1,9)
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Energy Properties

Formation Energy/atom
-0.79144
eV/atom
Energy/atom
-11.70900
eV/atom
Energy above Hull
0.0717
eV/atom
Uncorrected Energy
-3.7187
eV/atom
Volume/atom
22.57
ų
c/a Ratio
4.8088

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
53.459
GPa
GVRH
22.686
GPa
Young's Modulus E
59.624
GPa
Poisson Ratio ν
0.314
Pugh Ratio K/G
2.356
Vickers Hardness Est.
1.556
GPa
Ductility
Brittle
Anisotropy
0.367
Lame λ
38.335
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
0.0747
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.952%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4393
smaller = more stable mixing
VEC
7.091
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-52.998
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.492
Family
S-rich Multi-Component
Matrix Element
S · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3670
Homogeneous Poisson ν
0.3140
Debye Temperature
276.0
K
Sound Velocity
2,620.7
m/s
Homogeneity
0.3140

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-637614
Reference Citation

The crystal structure and related material properties of Zn3(InS3)2 were obtained from the Materials Project database (MP-ID: mp-637614, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Zn3(InS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90620049
_cell_length_b   3.90620049
_cell_length_c   18.78408800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3(InS3)2
_chemical_formula_sum   'Zn3 In2 S6'
_cell_volume   248.21599853
_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
  Zn  Zn0  1  0.33333300  0.66666700  0.79773900  1.0
  Zn  Zn1  1  0.66666700  0.33333300  0.62630900  1.0
  Zn  Zn2  1  0.33333300  0.66666700  0.22437800  1.0
  In  In3  1  0.00000000  0.00000000  0.42161000  1.0
  In  In4  1  0.66666700  0.33333300  0.04797100  1.0
  S  S5  1  0.66666700  0.33333300  0.83499700  1.0
  S  S6  1  0.33333300  0.66666700  0.66079800  1.0
  S  S7  1  0.66666700  0.33333300  0.18143100  1.0
  S  S8  1  0.33333300  0.66666700  0.34398000  1.0
  S  S9  1  0.33333300  0.66666700  0.99310400  1.0
  S  S10  1  0.66666700  0.33333300  0.49208300  1.0
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