Dy4Al18CuIr5

High-Entropy Materials HEA

MP-ID: mp-3294334 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Dy4Al18CuIr5

MP-ID

mp-3294334

Elements

Sites

Density

7.7946

g/cm³

Volume

460.23

Å³

Cell a

7.5113

Cell b

7.5113

Cell c

9.3867

α Angle

90.10

β Angle

90.10

γ Angle

119.66

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
9.42	9.3866	6.3	(0,0,0,1)
13.64	6.4937	25.9	(1,-1,0,0)
16.52	5.3669	27.7	(1,0,-1,-1)
16.57	5.3512	1.9	(1,0,-1,1)
16.60	5.3403	3.8	(1,-1,0,1)
18.91	4.6933	17.6	(0,0,0,2)
23.31	3.8162	6.4	(1,0,-1,-2)
23.38	3.8049	6.3	(1,0,-1,2)
23.57	3.7752	20.6	(1,1,-2,0)
23.69	3.7556	41.2	(2,-1,-1,0)
25.40	3.5069	15.7	(1,1,-2,-1)
25.46	3.4982	5.4	(1,1,-2,1)
25.53	3.4890	11.2	(2,-1,-1,-1)
25.56	3.4847	31.7	(2,-1,-1,1)
27.47	3.2468	8.0	(2,-2,0,0)
28.94	3.0857	1.7	(2,0,-2,-1)
28.99	3.0797	10.4	(2,0,-2,1)
30.33	2.9469	40.5	(1,1,-2,-2)
30.44	2.9365	39.7	(1,1,-2,2)
30.46	2.9349	78.4	(2,-1,-1,-2)
30.51	2.9298	79.2	(2,-1,-1,2)
31.75	2.8181	6.9	(1,0,-1,3)
33.39	2.6835	5.2	(2,0,-2,-2)
33.49	2.6756	5.2	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.88467

eV/atom

Energy/atom

-19.51854

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5185

eV/atom

Volume/atom

16.44

Å³

c/a Ratio

1.2497

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.5023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.548%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2886

smaller = more stable mixing

VEC

5.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.538

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294334

Reference Citation

The crystal structure and related material properties of Dy4Al18CuIr5 were obtained from the Materials Project database (MP-ID: mp-3294334, 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_Dy4Al18CuIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51131917
_cell_length_b   7.51131900
_cell_length_c   9.38667231
_cell_angle_alpha   90.10406298
_cell_angle_beta   90.10406575
_cell_angle_gamma   119.65507743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Al18CuIr5
_chemical_formula_sum   'Dy4 Al18 Cu1 Ir5'
_cell_volume   460.22570388
_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  0.99475407  0.67110944  0.75003947  1.0
  Dy  Dy1  1  0.00524593  0.32889056  0.24996053  1.0
  Dy  Dy2  1  0.67110944  0.99475407  0.75003947  1.0
  Dy  Dy3  1  0.32889056  0.00524593  0.24996053  1.0
  Al  Al4  1  0.12967820  0.12967820  0.75094395  1.0
  Al  Al5  1  0.87032180  0.87032180  0.24905605  1.0
  Al  Al6  1  0.00178274  0.33758961  0.57533428  1.0
  Al  Al7  1  0.99821726  0.66241039  0.42466572  1.0
  Al  Al8  1  0.99931110  0.66558660  0.07234376  1.0
  Al  Al9  1  0.33441340  0.00068890  0.92765624  1.0
  Al  Al10  1  0.00068890  0.33441340  0.92765624  1.0
  Al  Al11  1  0.66558660  0.99931110  0.07234376  1.0
  Al  Al12  1  0.66241039  0.99821726  0.42466572  1.0
  Al  Al13  1  0.33758961  0.00178274  0.57533428  1.0
  Al  Al14  1  0.33370590  0.33370590  0.05077808  1.0
  Al  Al15  1  0.66629410  0.66629410  0.94922192  1.0
  Al  Al16  1  0.66353731  0.66353731  0.55341134  1.0
  Al  Al17  1  0.33646269  0.33646269  0.44658866  1.0
  Al  Al18  1  0.33881895  0.54753385  0.75033064  1.0
  Al  Al19  1  0.66118105  0.45246615  0.24966936  1.0
  Al  Al20  1  0.54753385  0.33881895  0.75033064  1.0
  Al  Al21  1  0.45246615  0.66118105  0.24966936  1.0
  Cu  Cu22  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir23  1  0.67211742  0.32788258  0.50000000  1.0
  Ir  Ir24  1  0.32788258  0.67211742  0.50000000  1.0
  Ir  Ir25  1  0.32814933  0.67185067  0.00000000  1.0
  Ir  Ir26  1  0.67185067  0.32814933  1.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.00000000  1.0

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