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SiS2

Elasticity Data ELA

MP-ID: mp-1602 · Space group: Ibam (#72)

Basic Information

Formula
SiS2
MP-ID
mp-1602
Elements
2
Sites
6
Density
1.9550
g/cm³
Volume
156.65
ų
Cell a
5.5487
Å
Cell b
5.7494
Å
Cell c
6.3304
Å
α Angle
117.01
°
β Angle
115.99
°
γ Angle
90.00
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.88 4.9617 100.0 (0,1,-1)
18.07 4.9105 34.6 (0,0,1)
28.82 3.0978 57.9 (1,-1,1)
28.82 3.0978 57.9 (1,1,0)
31.11 2.8747 3.9 (0,2,-1)
31.45 2.8448 1.7 (0,1,-2)
31.45 2.8448 1.7 (0,1,1)
32.27 2.7744 7.4 (2,0,-1)
36.21 2.4808 1.8 (0,2,-2)
36.21 2.4808 1.8 (0,2,0)
36.37 2.4704 9.2 (1,2,-1)
36.60 2.4552 4.5 (0,0,2)
37.13 2.4215 2.0 (2,-1,0)
37.22 2.4155 1.5 (2,0,0)
37.22 2.4155 1.5 (2,0,-2)
43.26 2.0914 2.0 (1,-1,2)
45.04 2.0129 1.8 (1,-2,2)
45.04 2.0129 5.4 (1,2,-3)
45.43 1.9963 25.1 (2,-2,0)
45.68 1.9862 11.7 (2,-1,1)
48.78 1.8670 9.6 (0,2,-3)
48.78 1.8670 9.6 (0,2,1)
49.27 1.8493 1.8 (2,-2,1)
49.27 1.8493 5.4 (2,2,-3)
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Energy Properties

Formation Energy/atom
-0.74980
eV/atom
Energy/atom
-9.03041
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0304
eV/atom
Volume/atom
26.11
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.076
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
6.090
GPa
GVRH
4.007
GPa
Young's Modulus E
9.859
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.520
Vickers Hardness Est.
0.000
GPa
Ductility
Ductile
Anisotropy
80.695
Lame λ
3.419
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
80.6950
Homogeneous Poisson ν
0.2300
Debye Temperature
159.1
K
Sound Velocity
1,585.8
m/s
Homogeneity
0.2300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1602
Reference Citation

The crystal structure and related material properties of SiS2 were obtained from the Materials Project database (MP-ID: mp-1602, 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_SiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54870538
_cell_length_b   5.74938054
_cell_length_c   6.33035701
_cell_angle_alpha   117.00781113
_cell_angle_beta   115.99301423
_cell_angle_gamma   90.00000385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiS2
_chemical_formula_sum   'Si2 S4'
_cell_volume   156.65137605
_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
  Si  Si0  1  0.75000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.25000000  -0.00000000  -0.00000000  1.0
  S  S2  1  0.88474563  0.68330985  0.76949027  1.0
  S  S3  1  0.11525437  0.31669015  0.23050973  1.0
  S  S4  1  0.61525437  0.91381858  0.23050973  1.0
  S  S5  1  0.38474563  0.08618142  0.76949027  1.0
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