Dy2IrAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984104 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Dy2IrAu

MP-ID

mp-984104

Elements

Sites

Density

13.9879

g/cm³

Volume

84.78

Å³

Cell a

4.9311

Cell b

4.9311

Cell c

4.9311

α Angle

60.00

β Angle

60.00

γ Angle

60.00

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 6)

2θ	d (Å)	I	hkl
25.55	3.4868	1.0	(1,1,0)
36.44	2.4655	100.0	(2,1,1)
52.49	1.7434	17.8	(2,2,0)
65.58	1.4235	36.6	(3,3,2)
77.42	1.2328	11.5	(4,2,2)
88.72	1.1026	17.0	(4,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.83470

eV/atom

Energy/atom

-6.17197

eV/atom

Energy above Hull

0.0114

eV/atom

Uncorrected Energy

-42.6696

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

108.554

GPa

G_VRH

34.691

GPa

Young's Modulus E

94.054

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.129

Vickers Hardness Est.

1.192

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

85.427

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

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

2.5711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.255%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5874

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.501

Family

Dy-rich Multi-Component

Matrix Element

Dy · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0000

Homogeneous Poisson ν

0.3560

Debye Temperature

233.3

Sound Velocity

1,771.9

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (5)

aaadobqq aaadwjcb aaaehikl aaaethyb aaafsnuk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984104

Reference Citation

The crystal structure and related material properties of Dy2IrAu were obtained from the Materials Project database (MP-ID: mp-984104, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Dy2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93106138
_cell_length_b   4.93106138
_cell_length_c   4.93106138
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2IrAu
_chemical_formula_sum   'Dy2 Ir1 Au1'
_cell_volume   84.78250176
_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  0.50000100  0.50000100  0.50000100  1.0
  Dy  Dy1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ir  Ir2  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au3  1  0.25000000  0.25000000  0.25000000  1.0

Get direct link