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Y2NiRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865641 · Space group: Fm-3m (#225)

Basic Information

Formula
Y2NiRu
MP-ID
mp-865641
Elements
3
Sites
4
Density
7.1870
g/cm³
Volume
78.00
ų
Cell a
4.7959
Å
Cell b
4.7961
Å
Cell c
4.7963
Å
α Angle
59.99
°
β Angle
59.99
°
γ Angle
59.99
°
Space Group
Fm-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
22.71 3.9163 4.4 (1,1,1)
22.71 3.9157 4.4 (0,0,1)
22.71 3.9156 4.4 (0,1,0)
22.71 3.9155 4.4 (1,0,0)
37.50 2.3982 100.0 (1,1,2)
37.50 2.3981 100.0 (1,2,1)
37.51 2.3979 100.0 (2,1,1)
37.51 2.3978 100.0 (1,-1,0)
37.51 2.3978 99.9 (0,1,-1)
37.51 2.3977 99.9 (1,0,-1)
44.29 2.0450 1.5 (1,0,2)
54.08 1.6957 33.6 (0,2,2)
54.09 1.6956 33.6 (2,0,2)
54.09 1.6955 33.6 (2,2,0)
67.67 1.3846 16.6 (2,3,3)
67.67 1.3846 16.6 (3,2,3)
67.67 1.3845 16.6 (3,3,2)
67.68 1.3845 16.6 (0,1,3)
67.68 1.3845 16.6 (1,0,3)
67.68 1.3844 16.6 (0,3,1)
67.68 1.3844 16.6 (1,3,0)
67.68 1.3844 16.6 (3,0,1)
67.68 1.3844 16.6 (1,-2,1)
67.68 1.3844 16.6 (2,-1,-1)
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Energy Properties

Formation Energy/atom
-0.33987
eV/atom
Energy/atom
-7.35805
eV/atom
Energy above Hull
0.0161
eV/atom
Uncorrected Energy
-19.8542
eV/atom
Volume/atom
19.50
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.3207
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004110
μB/ų

Elastic Properties

KVRH
104.846
GPa
GVRH
40.076
GPa
Young's Modulus E
106.641
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.616
Vickers Hardness Est.
2.624
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
78.129
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4219
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.663%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4299
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.637
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.498
Family
Y-rich Multi-Component
Matrix Element
Y · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.3300
Debye Temperature
292.8
K
Sound Velocity
2,648.0
m/s
Homogeneity
0.3300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865641
Reference Citation

The crystal structure and related material properties of Y2NiRu were obtained from the Materials Project database (MP-ID: mp-865641, 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_Y2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79588941
_cell_length_b   4.79610314
_cell_length_c   4.79633817
_cell_angle_alpha   59.99033879
_cell_angle_beta   59.99094971
_cell_angle_gamma   59.99430121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NiRu
_chemical_formula_sum   'Y2 Ni1 Ru1'
_cell_volume   77.99600174
_cell_formula_units_Z   1
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
  Y  Y0  1  0.00000270  0.00000044  -0.00000043  1.0
  Y  Y1  1  0.49999795  0.49999894  0.49999899  1.0
  Ni  Ni2  1  0.25000011  0.24999907  0.24999996  1.0
  Ru  Ru3  1  0.74999923  0.75000155  0.75000149  1.0
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