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In2S3

Elasticity Data ELA

MP-ID: mp-22375 · Space group: R-3c (#167)

Basic Information

Formula
In2S3
MP-ID
mp-22375
Elements
2
Sites
10
Density
4.8493
g/cm³
Volume
223.15
ų
Cell a
7.0327
Å
Cell b
7.0327
Å
Cell c
7.0327
Å
α Angle
56.00
°
β Angle
56.00
°
γ Angle
56.00
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
18.46 4.8054 31.8 (1,1,0)
25.43 3.5032 100.0 (2,1,1)
27.01 3.3015 53.9 (1,-1,0)
27.01 3.3015 27.0 (1,0,-1)
30.25 2.9549 2.2 (2,2,2)
31.03 2.8823 23.1 (2,1,0)
32.92 2.7212 1.4 (2,0,0)
37.43 2.4027 50.1 (2,2,0)
40.99 2.2018 66.0 (3,2,1)
42.12 2.1455 1.1 (2,0,-1)
43.08 2.0999 1.6 (2,-1,1)
43.08 2.0999 1.6 (2,1,-1)
43.81 2.0664 3.8 (3,3,2)
43.81 2.0664 7.7 (3,2,3)
46.76 1.9427 39.7 (3,1,0)
46.76 1.9427 7.9 (0,1,3)
47.71 1.9062 16.2 (1,-2,1)
47.71 1.9062 32.4 (2,-1,-1)
52.22 1.7516 3.9 (4,2,2)
54.16 1.6934 12.2 (4,3,3)
54.16 1.6934 6.1 (3,3,4)
54.22 1.6917 3.3 (4,3,2)
55.68 1.6508 7.6 (2,-2,0)
55.68 1.6508 3.8 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.72169
eV/atom
Energy/atom
-14.57355
eV/atom
Energy above Hull
0.0219
eV/atom
Uncorrected Energy
-14.5736
eV/atom
Volume/atom
22.31
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.280
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
70.535
GPa
GVRH
20.656
GPa
Young's Modulus E
56.457
GPa
Poisson Ratio ν
0.367
Pugh Ratio K/G
3.415
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.686
Lame λ
56.764
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6860
Homogeneous Poisson ν
0.3670
Debye Temperature
245.9
K
Sound Velocity
2,325.7
m/s
Homogeneity
0.3670

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22375
Reference Citation

The crystal structure and related material properties of In2S3 were obtained from the Materials Project database (MP-ID: mp-22375, 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_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03268077
_cell_length_b   7.03268115
_cell_length_c   7.03268033
_cell_angle_alpha   55.99817375
_cell_angle_beta   55.99816745
_cell_angle_gamma   55.99817573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2S3
_chemical_formula_sum   'In4 S6'
_cell_volume   223.14809384
_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
  In  In0  1  0.85472191  0.85472191  0.85472191  1.0
  In  In1  1  0.64527809  0.64527809  0.64527809  1.0
  In  In2  1  0.14527809  0.14527809  0.14527809  1.0
  In  In3  1  0.35472191  0.35472191  0.35472191  1.0
  S  S4  1  0.04914373  0.75000000  0.45085627  1.0
  S  S5  1  0.75000000  0.45085627  0.04914373  1.0
  S  S6  1  0.45085627  0.04914373  0.75000000  1.0
  S  S7  1  0.95085627  0.25000000  0.54914373  1.0
  S  S8  1  0.54914373  0.95085627  0.25000000  1.0
  S  S9  1  0.25000000  0.54914373  0.95085627  1.0
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