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RuI

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974315 · Space group: P6_3mc (#186)

Basic Information

Formula
RuI
MP-ID
mp-974315
Elements
2
Sites
4
Density
7.2462
g/cm³
Volume
104.49
ų
Cell a
4.0299
Å
Cell b
4.0299
Å
Cell c
7.4290
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal 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
23.96 3.7145 49.2 (0,0,0,2)
25.52 3.4900 27.2 (1,-1,0,0)
25.52 3.4900 54.5 (1,0,-1,0)
28.25 3.1588 25.1 (1,-1,0,1)
28.25 3.1588 50.1 (1,0,-1,1)
35.29 2.5435 26.6 (1,0,-1,2)
44.88 2.0196 100.0 (1,0,-1,3)
44.99 2.0150 69.2 (2,-1,-1,0)
49.05 1.8572 1.2 (0,0,0,4)
51.60 1.7712 35.4 (2,-1,-1,2)
52.44 1.7450 3.6 (2,-2,0,0)
52.44 1.7450 7.3 (2,0,-2,0)
53.98 1.6988 4.0 (2,-2,0,1)
53.98 1.6988 8.0 (2,0,-2,1)
56.10 1.6395 1.2 (1,0,-1,4)
58.43 1.5794 6.1 (2,0,-2,2)
65.43 1.4264 10.6 (2,-2,0,3)
65.43 1.4264 21.3 (2,0,-2,3)
68.66 1.3671 17.1 (1,0,-1,5)
68.74 1.3656 1.7 (2,-1,-1,4)
71.53 1.3191 5.7 (3,-1,-2,0)
71.53 1.3191 2.8 (2,1,-3,0)
72.82 1.2988 6.5 (3,-1,-2,1)
72.82 1.2988 3.3 (2,1,-3,1)
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Energy Properties

Formation Energy/atom
0.67755
eV/atom
Energy/atom
-4.72166
eV/atom
Energy above Hull
0.6776
eV/atom
Uncorrected Energy
-4.5322
eV/atom
Volume/atom
26.12
ų
c/a Ratio
1.8435

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
41.961
GPa
GVRH
6.575
GPa
Young's Modulus E
18.746
GPa
Poisson Ratio ν
0.426
Pugh Ratio K/G
6.382
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
13.295
Lame λ
37.578
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
13.2950
Homogeneous Poisson ν
0.4260
Debye Temperature
142.4
K
Sound Velocity
1,082.1
m/s
Homogeneity
0.4260

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974315
Reference Citation

The crystal structure and related material properties of RuI were obtained from the Materials Project database (MP-ID: mp-974315, 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_RuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02993244
_cell_length_b   4.02993244
_cell_length_c   7.42897500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuI
_chemical_formula_sum   'Ru2 I2'
_cell_volume   104.48526016
_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
  Ru  Ru0  1  0.66666700  0.33333300  0.86531200  1.0
  Ru  Ru1  1  0.33333300  0.66666700  0.36531200  1.0
  I  I2  1  0.66666700  0.33333300  0.50968800  1.0
  I  I3  1  0.33333300  0.66666700  0.00968800  1.0
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