DyYIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980387 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

DyYIr2

MP-ID

mp-980387

Elements

Sites

Density

13.2846

g/cm³

Volume

79.48

Å³

Cell a

4.8091

Cell b

4.8608

Cell c

4.8095

α Angle

59.64

β Angle

60.71

γ Angle

59.65

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
22.57	3.9401	4.1	(1,1,1)
22.57	3.9400	4.1	(0,1,0)
22.57	3.9400	4.1	(1,0,0)
22.57	3.9400	4.1	(0,0,1)
25.92	3.4373	9.9	(0,1,1)
25.93	3.4368	9.9	(1,1,0)
26.50	3.3639	9.4	(1,0,1)
36.99	2.4304	100.0	(1,2,1)
36.99	2.4303	100.0	(1,0,-1)
37.41	2.4042	97.0	(1,1,2)
37.41	2.4042	97.0	(1,-1,0)
37.41	2.4040	97.0	(2,1,1)
37.41	2.4040	97.0	(0,1,-1)
46.07	1.9700	2.3	(2,2,2)
46.07	1.9700	2.3	(0,2,0)
46.07	1.9700	2.3	(2,0,0)
46.07	1.9700	2.3	(0,0,2)
53.30	1.7187	35.2	(0,2,2)
53.31	1.7184	35.2	(2,2,0)
54.56	1.6820	32.8	(2,0,2)
60.20	1.5372	1.1	(1,3,2)
60.20	1.5372	1.1	(1,-1,-2)
60.21	1.5370	1.1	(2,3,1)
60.21	1.5370	1.1	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.80498

eV/atom

Energy/atom

-8.00607

eV/atom

Energy above Hull

0.0017

eV/atom

Uncorrected Energy

-40.1739

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2154

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-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

0.6800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4900

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadoayu aaadwmzy aaaemsmd aaaethom aaafcutb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980387

Reference Citation

The crystal structure and related material properties of DyYIr2 were obtained from the Materials Project database (MP-ID: mp-980387, 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

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Raw CIF Data

# generated using pymatgen
data_DyYIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80911766
_cell_length_b   4.86076629
_cell_length_c   4.80951337
_cell_angle_alpha   59.64073190
_cell_angle_beta   60.70759877
_cell_angle_gamma   59.64930055
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyYIr2
_chemical_formula_sum   'Dy1 Y1 Ir2'
_cell_volume   79.47823040
_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
  Dy  Dy0  1  0.24996152  0.25010838  0.25006887  1.0
  Y  Y1  1  0.74998431  0.75005769  0.75003968  1.0
  Ir  Ir2  1  0.00002235  0.99992114  0.99994007  1.0
  Ir  Ir3  1  0.50002982  0.49991179  0.49995037  1.0

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