Dy4Al18Ir5Au

High-Entropy Materials HEA

MP-ID: mp-3295241 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Dy4Al18Ir5Au

MP-ID

mp-3295241

Elements

Sites

Density

8.1908

g/cm³

Volume

465.01

Å³

Cell a

7.5359

Cell b

7.5359

Cell c

9.4127

α Angle

89.98

β Angle

89.98

γ Angle

119.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.51	6.5556	8.4	(1,0,-1,0)
13.60	6.5114	10.8	(1,-1,0,0)
16.47	5.3813	11.1	(1,0,-1,1)
16.48	5.3777	5.5	(0,1,-1,-1)
16.48	5.3777	5.5	(1,0,-1,-1)
18.86	4.7063	28.6	(0,0,0,2)
23.26	3.8244	1.4	(1,0,-1,2)
23.32	3.8143	1.8	(1,-1,0,2)
23.32	3.8143	1.8	(1,-1,0,-2)
23.45	3.7935	30.6	(1,1,-2,0)
23.61	3.7678	29.4	(1,-2,1,0)
23.61	3.7678	29.4	(2,-1,-1,0)
25.31	3.5195	10.5	(1,1,-2,1)
25.32	3.5175	9.5	(1,1,-2,-1)
25.46	3.4985	18.5	(2,-1,-1,1)
25.47	3.4975	10.2	(1,-2,1,1)
25.47	3.4975	10.2	(2,-1,-1,-1)
27.39	3.2557	4.2	(2,-2,0,0)
28.84	3.0962	2.2	(0,2,-2,1)
28.84	3.0962	2.2	(2,0,-2,1)
28.85	3.0948	2.8	(0,2,-2,-1)
28.85	3.0948	2.8	(2,0,-2,-1)
30.25	2.9547	47.8	(1,1,-2,2)
30.27	2.9523	49.1	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.91780

eV/atom

Energy/atom

-20.97090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9709

eV/atom

Volume/atom

16.61

Å³

c/a Ratio

1.2491

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

1.0904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.193%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3285

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.380

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295241

Reference Citation

The crystal structure and related material properties of Dy4Al18Ir5Au were obtained from the Materials Project database (MP-ID: mp-3295241, 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_Dy4Al18Ir5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53584680
_cell_length_b   7.53585063
_cell_length_c   9.41268785
_cell_angle_alpha   89.97647946
_cell_angle_beta   89.97643550
_cell_angle_gamma   119.54984426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Al18Ir5Au
_chemical_formula_sum   'Dy4 Al18 Ir5 Au1'
_cell_volume   465.00824924
_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  0.99552489  0.67385436  0.75099789  1.0
  Dy  Dy1  1  0.00447511  0.32614564  0.24900211  1.0
  Dy  Dy2  1  0.67385436  0.99552589  0.75099789  1.0
  Dy  Dy3  1  0.32614564  0.00447411  0.24900211  1.0
  Al  Al4  1  0.13652120  0.13652120  0.75626249  1.0
  Al  Al5  1  0.86347880  0.86347880  0.24373751  1.0
  Al  Al6  1  0.00258166  0.34394375  0.57741745  1.0
  Al  Al7  1  0.99741834  0.65605625  0.42258255  1.0
  Al  Al8  1  0.99950438  0.66429504  0.07233079  1.0
  Al  Al9  1  0.33570496  0.00049562  0.92766921  1.0
  Al  Al10  1  0.00049562  0.33570496  0.92766921  1.0
  Al  Al11  1  0.66429504  0.99950438  0.07233079  1.0
  Al  Al12  1  0.65605625  0.99741934  0.42258255  1.0
  Al  Al13  1  0.34394375  0.00258066  0.57741745  1.0
  Al  Al14  1  0.33367973  0.33367973  0.05036361  1.0
  Al  Al15  1  0.66632027  0.66632027  0.94963639  1.0
  Al  Al16  1  0.65798260  0.65798160  0.55748747  1.0
  Al  Al17  1  0.34201740  0.34201840  0.44251253  1.0
  Al  Al18  1  0.33963317  0.54985315  0.75123047  1.0
  Al  Al19  1  0.66036683  0.45014685  0.24876953  1.0
  Al  Al20  1  0.54985315  0.33963317  0.75123047  1.0
  Al  Al21  1  0.45014685  0.66036683  0.24876953  1.0
  Ir  Ir22  1  0.67202813  0.32797187  0.50000000  1.0
  Ir  Ir23  1  0.32797187  0.67202813  0.50000000  1.0
  Ir  Ir24  1  0.32812488  0.67187412  1.00000000  1.0
  Ir  Ir25  1  0.67187512  0.32812588  0.00000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au27  1  0.00000000  0.00000000  0.50000000  1.0

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