Y16Ho4(Ir3Ru)3

High-Entropy Materials HEA

MP-ID: mp-3292780 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Y16Ho4(Ir3Ru)3

MP-ID

mp-3292780

Elements

Sites

Density

9.1070

g/cm³

Volume

750.38

Å³

Cell a

10.7962

Cell b

10.7962

Cell c

6.4378

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.19	10.7962	2.0	(1,0,0)
11.59	7.6341	15.0	(1,1,0)
16.42	5.3981	9.9	(2,0,0)
23.03	3.8626	100.0	(2,1,1)
23.30	3.8170	17.1	(2,2,0)
26.10	3.4141	2.4	(3,1,0)
27.71	3.2189	5.8	(0,0,2)
28.95	3.0847	3.7	(1,0,2)
29.62	3.0162	37.1	(3,1,1)
32.38	2.7647	31.9	(2,0,2)
32.99	2.7150	49.2	(3,2,1)
33.46	2.6783	45.3	(2,1,2)
35.27	2.5447	23.7	(3,3,0)
36.52	2.4607	3.2	(2,2,2)
37.06	2.4255	71.4	(4,1,1)
37.25	2.4141	81.0	(4,2,0)
37.49	2.3992	21.5	(3,0,2)
38.44	2.3421	88.7	(3,1,2)
39.88	2.2604	13.4	(4,2,1)
41.17	2.1924	13.7	(3,2,2)
43.77	2.0682	39.7	(4,0,2)
44.24	2.0472	4.4	(5,0,1)
44.61	2.0313	2.3	(4,1,2)
45.43	1.9962	5.5	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.76708

eV/atom

Energy/atom

-32.14366

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1437

eV/atom

Volume/atom

23.45

Å³

c/a Ratio

0.5963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

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

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

0.5187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4735

smaller = more stable mixing

VEC

6.156

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292780

Reference Citation

The crystal structure and related material properties of Y16Ho4(Ir3Ru)3 were obtained from the Materials Project database (MP-ID: mp-3292780, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y16Ho4(Ir3Ru)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.79620269
_cell_length_b   10.79620269
_cell_length_c   6.43783272
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y16Ho4(Ir3Ru)3
_chemical_formula_sum   'Y16 Ho4 Ir9 Ru3'
_cell_volume   750.38085848
_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  0.29348462  0.08703577  0.38382722  1.0
  Y  Y1  1  0.29349495  0.91356047  0.88406515  1.0
  Y  Y2  1  0.70650505  0.08643953  0.88406515  1.0
  Y  Y3  1  0.70651538  0.91296423  0.38382722  1.0
  Y  Y4  1  0.58643953  0.79349495  0.88406515  1.0
  Y  Y5  1  0.58703577  0.20651538  0.38382722  1.0
  Y  Y6  1  0.41296423  0.79348462  0.38382722  1.0
  Y  Y7  1  0.41356047  0.20650505  0.88406515  1.0
  Y  Y8  1  0.20823079  0.41236854  0.61803457  1.0
  Y  Y9  1  0.20770838  0.58797779  0.11505443  1.0
  Y  Y10  1  0.79229162  0.41202221  0.11505443  1.0
  Y  Y11  1  0.79176921  0.58763146  0.61803457  1.0
  Y  Y12  1  0.91202221  0.70770838  0.11505443  1.0
  Y  Y13  1  0.91236854  0.29176921  0.61803457  1.0
  Y  Y14  1  0.08763146  0.70823079  0.61803457  1.0
  Y  Y15  1  0.08797779  0.29229162  0.11505443  1.0
  Ho  Ho16  1  0.00000000  0.00000000  0.49813026  1.0
  Ho  Ho17  1  0.00000000  0.00000000  0.99857523  1.0
  Ho  Ho18  1  0.50000000  0.50000000  0.99857523  1.0
  Ho  Ho19  1  0.50000000  0.50000000  0.49813026  1.0
  Ir  Ir20  1  0.84928386  0.15150446  0.24942307  1.0
  Ir  Ir21  1  0.84895035  0.84848496  0.74914927  1.0
  Ir  Ir22  1  0.15104965  0.15151504  0.74914927  1.0
  Ir  Ir23  1  0.15071614  0.84849554  0.24942307  1.0
  Ir  Ir24  1  0.65151504  0.34895035  0.74914927  1.0
  Ir  Ir25  1  0.65150446  0.65071614  0.24942307  1.0
  Ir  Ir26  1  0.34849554  0.34928386  0.24942307  1.0
  Ir  Ir27  1  0.34848496  0.65104965  0.74914927  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.37053008  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.13462884  1.0
  Ru  Ru30  1  0.50000000  0.00000000  0.63427805  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.86893522  1.0

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