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Zn(InS2)2

Elasticity Data ELA

MP-ID: mp-22052 · Space group: Fd-3m (#227)

Basic Information

Formula
Zn(InS2)2
MP-ID
mp-22052
Elements
3
Sites
14
Density
4.5236
g/cm³
Volume
310.78
ų
Cell a
7.6030
Å
Cell b
7.6030
Å
Cell c
7.6030
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
14.27 6.2079 29.9 (1,0,0)
23.40 3.8015 14.2 (2,1,1)
27.51 3.2420 100.0 (2,1,0)
28.76 3.1039 10.4 (2,0,0)
33.33 2.6881 47.7 (2,2,0)
36.42 2.4668 5.7 (3,2,2)
41.13 2.1948 6.2 (2,-1,-1)
43.75 2.0693 40.8 (3,3,3)
47.86 1.9008 71.9 (4,2,2)
50.20 1.8175 6.9 (4,3,2)
53.93 1.7001 2.6 (4,3,1)
56.09 1.6397 13.1 (4,4,3)
56.80 1.6210 5.7 (4,2,0)
59.57 1.5520 10.7 (4,0,0)
61.60 1.5056 3.8 (5,3,3)
64.90 1.4368 3.1 (5,2,1)
66.83 1.3998 21.5 (5,3,1)
70.00 1.3440 10.9 (4,4,0)
74.94 1.2672 1.5 (6,3,3)
76.77 1.2416 12.3 (6,4,3)
77.37 1.2334 2.3 (6,4,4)
79.78 1.2022 13.8 (6,4,2)
81.57 1.1802 2.3 (6,5,4)
86.31 1.1272 8.8 (6,5,2)
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Energy Properties

Formation Energy/atom
-0.79217
eV/atom
Energy/atom
-13.10702
eV/atom
Energy above Hull
0.0140
eV/atom
Uncorrected Energy
-3.9367
eV/atom
Volume/atom
22.20
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.122
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
67.671
GPa
GVRH
28.122
GPa
Young's Modulus E
74.101
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.406
Vickers Hardness Est.
2.041
GPa
Ductility
Brittle
Anisotropy
0.963
Lame λ
48.923
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9630
Homogeneous Poisson ν
0.3170
Debye Temperature
295.6
K
Sound Velocity
2,791.3
m/s
Homogeneity
0.3170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22052
Reference Citation

The crystal structure and related material properties of Zn(InS2)2 were obtained from the Materials Project database (MP-ID: mp-22052, 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_Zn(InS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60304263
_cell_length_b   7.60304263
_cell_length_c   7.60304263
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(InS2)2
_chemical_formula_sum   'Zn2 In4 S8'
_cell_volume   310.77586115
_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
  Zn  Zn0  1  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.50000000  1.0
  In  In2  1  0.62500000  0.12500000  0.12500000  1.0
  In  In3  1  0.12500000  0.12500000  0.12500000  1.0
  In  In4  1  0.12500000  0.62500000  0.12500000  1.0
  In  In5  1  0.12500000  0.12500000  0.62500000  1.0
  S  S6  1  0.37061200  0.37061200  0.37061200  1.0
  S  S7  1  0.36183700  0.87938800  0.87938800  1.0
  S  S8  1  0.87938800  0.87938800  0.36183700  1.0
  S  S9  1  0.87938800  0.36183700  0.87938800  1.0
  S  S10  1  0.37061200  0.37061200  0.88816300  1.0
  S  S11  1  0.37061200  0.88816300  0.37061200  1.0
  S  S12  1  0.87938800  0.87938800  0.87938800  1.0
  S  S13  1  0.88816300  0.37061200  0.37061200  1.0
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