DyY4Ir2Ru

High-Entropy Materials HEA

MP-ID: mp-3295250 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

DyY4Ir2Ru

MP-ID

mp-3295250

Elements

Sites

Density

8.8630

g/cm³

Volume

752.14

Å³

Cell a

10.7917

Cell b

10.7917

Cell c

6.4584

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

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
11.60	7.6309	21.5	(1,1,0)
16.43	5.3958	5.6	(2,0,0)
23.01	3.8660	100.0	(2,1,1)
23.31	3.8154	13.1	(2,2,0)
27.62	3.2292	5.7	(0,0,2)
28.86	3.0937	6.1	(1,0,2)
29.61	3.0173	36.4	(3,1,1)
32.31	2.7709	30.7	(2,0,2)
32.98	2.7156	47.4	(3,2,1)
33.39	2.6838	36.9	(2,1,2)
35.29	2.5436	26.3	(3,3,0)
36.45	2.4649	2.6	(2,2,2)
37.06	2.4257	71.4	(4,1,1)
37.26	2.4131	72.6	(4,2,0)
37.42	2.4030	18.3	(3,0,2)
38.38	2.3456	88.8	(3,1,2)
39.88	2.2605	13.6	(4,2,1)
41.12	2.1952	10.6	(3,2,2)
43.72	2.0704	38.4	(4,0,2)
44.25	2.0471	4.2	(5,0,1)
44.56	2.0333	1.3	(4,1,2)
45.39	1.9982	5.6	(3,3,2)
46.17	1.9661	47.7	(2,1,3)
47.01	1.9330	1.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.71981

eV/atom

Energy/atom

-31.14224

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1422

eV/atom

Volume/atom

23.50

Å³

c/a Ratio

0.5985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5380

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.040%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4744

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295250

Reference Citation

The crystal structure and related material properties of DyY4Ir2Ru were obtained from the Materials Project database (MP-ID: mp-3295250, 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_DyY4Ir2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.79167319
_cell_length_b   10.79167319
_cell_length_c   6.45838023
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY4Ir2Ru
_chemical_formula_sum   'Dy4 Y16 Ir8 Ru4'
_cell_volume   752.14431968
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.50000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy3  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y4  1  0.29361491  0.08712641  0.38466053  1.0
  Y  Y5  1  0.29361491  0.91287359  0.88466053  1.0
  Y  Y6  1  0.70638509  0.08712641  0.88466053  1.0
  Y  Y7  1  0.70638509  0.91287359  0.38466053  1.0
  Y  Y8  1  0.58712641  0.79361491  0.88466053  1.0
  Y  Y9  1  0.58712641  0.20638509  0.38466053  1.0
  Y  Y10  1  0.41287359  0.79361491  0.38466053  1.0
  Y  Y11  1  0.41287359  0.20638509  0.88466053  1.0
  Y  Y12  1  0.20638509  0.41287359  0.61533947  1.0
  Y  Y13  1  0.20638509  0.58712641  0.11533947  1.0
  Y  Y14  1  0.79361491  0.41287359  0.11533947  1.0
  Y  Y15  1  0.79361491  0.58712641  0.61533947  1.0
  Y  Y16  1  0.91287359  0.70638509  0.11533947  1.0
  Y  Y17  1  0.91287359  0.29361491  0.61533947  1.0
  Y  Y18  1  0.08712641  0.70638509  0.61533947  1.0
  Y  Y19  1  0.08712641  0.29361491  0.11533947  1.0
  Ir  Ir20  1  0.84855189  0.15144811  0.25000000  1.0
  Ir  Ir21  1  0.84855189  0.84855189  0.75000000  1.0
  Ir  Ir22  1  0.15144811  0.15144811  0.75000000  1.0
  Ir  Ir23  1  0.15144811  0.84855189  0.25000000  1.0
  Ir  Ir24  1  0.65144811  0.34855189  0.75000000  1.0
  Ir  Ir25  1  0.65144811  0.65144811  0.25000000  1.0
  Ir  Ir26  1  0.34855189  0.34855189  0.25000000  1.0
  Ir  Ir27  1  0.34855189  0.65144811  0.75000000  1.0
  Ru  Ru28  1  0.50000000  0.00000000  0.13456529  1.0
  Ru  Ru29  1  0.50000000  0.00000000  0.63456529  1.0
  Ru  Ru30  1  0.00000000  0.50000000  0.86543471  1.0
  Ru  Ru31  1  0.00000000  0.50000000  0.36543471  1.0

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