DyHoIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984768 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

DyHoIr2

MP-ID

mp-984768

Elements

Sites

Density

15.0256

g/cm³

Volume

78.67

Å³

Cell a

4.8087

Cell b

4.8092

Cell c

4.8109

α Angle

59.98

β Angle

59.99

γ Angle

60.03

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
26.19	3.4022	1.5	(0,1,1)
26.20	3.4014	1.5	(1,0,1)
26.22	3.3991	1.5	(1,1,0)
37.39	2.4054	100.0	(1,-1,0)
37.39	2.4054	100.0	(1,1,2)
37.40	2.4046	99.9	(1,0,-1)
37.40	2.4046	99.9	(1,2,1)
37.40	2.4044	99.9	(0,1,-1)
37.40	2.4043	99.9	(2,1,1)
53.90	1.7011	35.3	(0,2,2)
53.91	1.7007	35.2	(2,0,2)
53.95	1.6996	35.2	(2,2,0)
67.44	1.3887	18.0	(0,1,3)
67.44	1.3887	18.0	(2,-1,-1)
67.44	1.3887	18.0	(0,3,1)
67.44	1.3887	18.0	(2,3,3)
67.45	1.3885	18.0	(1,-2,1)
67.45	1.3885	18.0	(1,0,3)
67.45	1.3885	18.0	(3,0,1)
67.45	1.3885	18.0	(3,2,3)
67.48	1.3881	18.0	(1,1,-2)
67.48	1.3881	18.0	(1,3,0)
67.48	1.3881	18.0	(3,1,0)
67.48	1.3880	18.0	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.84480

eV/atom

Energy/atom

-7.56803

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-43.3565

eV/atom

Volume/atom

19.67

Å³

c/a Ratio

1.0005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2367

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003010

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.540%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4875

smaller = more stable mixing

VEC

9.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.427

Family

Ir-rich Multi-Component

Matrix Element

Ir · 0.500

Related Tasks

Related computation task IDs (5)

aaadnufa aaaduoju aaaegxtb aaaetebo aaafxepc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984768

Reference Citation

The crystal structure and related material properties of DyHoIr2 were obtained from the Materials Project database (MP-ID: mp-984768, 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_DyHoIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80868308
_cell_length_b   4.80923065
_cell_length_c   4.81086073
_cell_angle_alpha   59.98192632
_cell_angle_beta   59.99297214
_cell_angle_gamma   60.02645633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHoIr2
_chemical_formula_sum   'Dy1 Ho1 Ir2'
_cell_volume   78.67085191
_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  0.25024161  0.24969863  0.25035338  1.0
  Ho  Ho1  1  0.75024341  0.74969854  0.75035696  1.0
  Ir  Ir2  1  0.99976034  0.00029747  0.99963949  1.0
  Ir  Ir3  1  0.49975264  0.50030335  0.49964717  1.0

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