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Y20Ir9RuRh2

High-Entropy Materials HEA

MP-ID: mp-3296886 · Space group: P4 (#75)

Basic Information

Formula
Y20Ir9RuRh2
MP-ID
mp-3296886
Elements
4
Sites
32
Density
8.3687
g/cm³
Volume
756.97
ų
Cell a
10.8555
Å
Cell b
10.8555
Å
Cell c
6.4236
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
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
8.14 10.8555 1.7 (1,0,0)
18.27 4.8547 1.2 (2,1,0)
22.96 3.8730 100.0 (2,1,1)
23.18 3.8380 7.9 (2,2,0)
25.96 3.4328 12.5 (3,1,0)
27.78 3.2118 10.1 (0,0,2)
28.99 3.0798 3.4 (1,0,2)
29.50 3.0276 38.9 (3,1,1)
32.39 2.7641 17.0 (2,0,2)
32.85 2.7262 42.3 (3,2,1)
33.01 2.7139 1.7 (4,0,0)
33.45 2.6786 45.3 (2,1,2)
35.07 2.5587 15.4 (3,3,0)
36.90 2.4362 75.7 (4,1,1)
37.04 2.4274 62.6 (4,2,0)
37.44 2.4021 21.8 (3,0,2)
38.38 2.3453 62.1 (3,1,2)
39.69 2.2707 13.5 (4,2,1)
41.09 2.1966 12.7 (3,2,2)
42.46 2.1290 2.9 (5,1,0)
43.67 2.0729 24.9 (4,0,2)
44.03 2.0568 3.9 (4,3,1)
44.50 2.0362 2.3 (4,1,2)
45.31 2.0013 11.4 (3,3,2)
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Energy Properties

Formation Energy/atom
-0.80606
eV/atom
Energy/atom
-30.53116
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.5312
eV/atom
Volume/atom
23.66
ų
c/a Ratio
0.5917

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0034
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9321
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7496
J/mol·K
Ω Parameter
0.3191
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.196%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4812
smaller = more stable mixing
VEC
5.219
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.394
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6724
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296886
Reference Citation

The crystal structure and related material properties of Y20Ir9RuRh2 were obtained from the Materials Project database (MP-ID: mp-3296886, 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_Y20Ir9RuRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.85553396
_cell_length_b   10.85553396
_cell_length_c   6.42356856
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y20Ir9RuRh2
_chemical_formula_sum   'Y20 Ir9 Ru1 Rh2'
_cell_volume   756.97013276
_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  0.29296549  0.08770781  0.38582739  1.0
  Y  Y1  1  0.29372215  0.91182728  0.88884834  1.0
  Y  Y2  1  0.70627785  0.08817272  0.88884834  1.0
  Y  Y3  1  0.70703451  0.91229219  0.38582739  1.0
  Y  Y4  1  0.58817272  0.79372215  0.88884834  1.0
  Y  Y5  1  0.58770781  0.20703451  0.38582739  1.0
  Y  Y6  1  0.41229219  0.79296549  0.38582739  1.0
  Y  Y7  1  0.41182728  0.20627785  0.88884834  1.0
  Y  Y8  1  0.20915065  0.41047283  0.61409937  1.0
  Y  Y9  1  0.20925783  0.58872840  0.11379312  1.0
  Y  Y10  1  0.79074217  0.41127160  0.11379312  1.0
  Y  Y11  1  0.79084935  0.58952717  0.61409937  1.0
  Y  Y12  1  0.91127160  0.70925783  0.11379312  1.0
  Y  Y13  1  0.91047283  0.29084935  0.61409937  1.0
  Y  Y14  1  0.08952717  0.70915065  0.61409937  1.0
  Y  Y15  1  0.08872840  0.29074217  0.11379312  1.0
  Y  Y16  1  0.00000000  0.00000000  0.49700574  1.0
  Y  Y17  1  0.00000000  0.00000000  0.99698848  1.0
  Y  Y18  1  0.50000000  0.50000000  0.99698848  1.0
  Y  Y19  1  0.50000000  0.50000000  0.49700574  1.0
  Ir  Ir20  1  0.84787396  0.15492259  0.24929607  1.0
  Ir  Ir21  1  0.84792009  0.84555457  0.74920195  1.0
  Ir  Ir22  1  0.15207991  0.15444543  0.74920195  1.0
  Ir  Ir23  1  0.15212604  0.84507741  0.24929607  1.0
  Ir  Ir24  1  0.65444543  0.34792009  0.74920195  1.0
  Ir  Ir25  1  0.65492259  0.65212604  0.24929607  1.0
  Ir  Ir26  1  0.34507741  0.34787396  0.24929607  1.0
  Ir  Ir27  1  0.34555457  0.65207991  0.74920195  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.63559639  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.13851164  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.86654566  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.36709595  1.0
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