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RuS2

Elasticity Data ELA

MP-ID: mp-2030 · Space group: Pa-3 (#205)

Basic Information

Formula
RuS2
MP-ID
mp-2030
Elements
2
Sites
12
Density
6.1469
g/cm³
Volume
178.51
ų
Cell a
5.6306
Å
Cell b
5.6306
Å
Cell c
5.6306
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pa-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 15)
2θd (Å)Ihkl
27.44 3.2508 79.9 (1,1,1)
31.78 2.8153 100.0 (2,0,0)
35.66 2.5181 19.6 (2,1,0)
39.19 2.2987 16.9 (2,1,1)
45.57 1.9907 60.9 (2,2,0)
54.01 1.6977 98.0 (3,1,1)
56.63 1.6254 20.4 (2,2,2)
59.16 1.5617 6.8 (3,2,0)
61.63 1.5048 8.7 (3,2,1)
66.41 1.4077 1.8 (4,0,0)
73.28 1.2918 21.5 (3,3,1)
75.51 1.2590 20.9 (4,2,0)
77.72 1.2287 3.1 (4,2,1)
79.91 1.2005 1.5 (3,3,2)
84.25 1.1493 18.6 (4,2,2)
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Energy Properties

Formation Energy/atom
-0.68735
eV/atom
Energy/atom
-14.51822
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.5182
eV/atom
Volume/atom
14.88
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.668
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
172.042
GPa
GVRH
121.491
GPa
Young's Modulus E
295.027
GPa
Poisson Ratio ν
0.214
Pugh Ratio K/G
1.416
Vickers Hardness Est.
19.065
GPa
Ductility
Ductile
Anisotropy
0.432
Lame λ
91.048
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
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4320
Homogeneous Poisson ν
0.2140
Debye Temperature
594.9
K
Sound Velocity
4,915.6
m/s
Homogeneity
0.2140

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2030
Reference Citation

The crystal structure and related material properties of RuS2 were obtained from the Materials Project database (MP-ID: mp-2030, 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_RuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63060972
_cell_length_b   5.63060972
_cell_length_c   5.63060972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuS2
_chemical_formula_sum   'Ru4 S8'
_cell_volume   178.51153198
_cell_formula_units_Z   4
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
  Ru  Ru0  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru2  1  0.50000000  -0.00000000  0.50000000  1.0
  Ru  Ru3  1  0.00000000  -0.00000000  0.00000000  1.0
  S  S4  1  0.38820417  0.11179583  0.88820417  1.0
  S  S5  1  0.11179583  0.88820417  0.38820417  1.0
  S  S6  1  0.88820417  0.38820417  0.11179583  1.0
  S  S7  1  0.61179583  0.61179583  0.61179583  1.0
  S  S8  1  0.38820417  0.38820417  0.38820417  1.0
  S  S9  1  0.11179583  0.61179583  0.88820417  1.0
  S  S10  1  0.88820417  0.11179583  0.61179583  1.0
  S  S11  1  0.61179583  0.88820417  0.11179583  1.0
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