Y4Al18Ir5Au

High-Entropy Materials HEA

MP-ID: mp-3295017 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y4Al18Ir5Au

MP-ID

mp-3295017

Elements

Sites

Density

7.1171

g/cm³

Volume

466.48

Å³

Cell a

7.5411

Cell b

7.5411

Cell c

9.4285

α Angle

89.98

β Angle

89.98

γ Angle

119.54

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
13.50	6.5608	2.5	(1,0,-1,0)
13.59	6.5156	3.2	(1,-1,0,0)
16.46	5.3871	2.2	(1,0,-1,1)
16.47	5.3835	2.1	(1,0,-1,-1)
18.82	4.7143	76.0	(0,0,0,2)
23.43	3.7967	50.6	(1,1,-2,0)
23.60	3.7704	98.8	(2,-1,-1,0)
25.28	3.5229	3.0	(1,1,-2,1)
25.30	3.5209	2.5	(1,1,-2,-1)
25.44	3.5014	5.1	(2,-1,-1,1)
25.45	3.5004	6.0	(2,-1,-1,-1)
27.38	3.2578	1.2	(2,-2,0,0)
28.81	3.0989	1.8	(2,0,-2,1)
28.82	3.0976	2.7	(2,0,-2,-1)
30.21	2.9582	45.7	(1,1,-2,2)
30.24	2.9558	46.5	(1,1,-2,-2)
30.35	2.9451	94.4	(2,-1,-1,2)
30.36	2.9439	44.9	(1,-2,1,2)
30.36	2.9439	44.9	(2,-1,-1,-2)
33.43	2.6801	8.5	(2,-2,0,2)
36.15	2.4847	2.7	(2,1,-3,0)
37.12	2.4220	6.9	(1,1,-2,3)
37.15	2.4200	7.7	(1,1,-2,-3)
37.24	2.4146	15.8	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.91517

eV/atom

Energy/atom

-19.30138

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3014

eV/atom

Volume/atom

16.66

Å³

c/a Ratio

1.2503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3285

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295017

Reference Citation

The crystal structure and related material properties of Y4Al18Ir5Au were obtained from the Materials Project database (MP-ID: mp-3295017, 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_Y4Al18Ir5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54106507
_cell_length_b   7.54106502
_cell_length_c   9.42850344
_cell_angle_alpha   89.97639448
_cell_angle_beta   89.97639309
_cell_angle_gamma   119.54012311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al18Ir5Au
_chemical_formula_sum   'Y4 Al18 Ir5 Au1'
_cell_volume   466.47949672
_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
  Y  Y0  1  0.99552705  0.67391049  0.25089106  1.0
  Y  Y1  1  0.00447295  0.32608951  0.74910894  1.0
  Y  Y2  1  0.67391049  0.99552705  0.25089106  1.0
  Y  Y3  1  0.32608951  0.00447295  0.74910894  1.0
  Al  Al4  1  0.13677141  0.13677141  0.25645255  1.0
  Al  Al5  1  0.86322859  0.86322859  0.74354745  1.0
  Al  Al6  1  0.00281885  0.34398110  0.07719302  1.0
  Al  Al7  1  0.99718115  0.65601890  0.92280698  1.0
  Al  Al8  1  0.99935186  0.66418606  0.57195723  1.0
  Al  Al9  1  0.33581394  0.00064814  0.42804277  1.0
  Al  Al10  1  0.00064814  0.33581394  0.42804277  1.0
  Al  Al11  1  0.66418606  0.99935186  0.57195723  1.0
  Al  Al12  1  0.65601890  0.99718115  0.92280698  1.0
  Al  Al13  1  0.34398110  0.00281885  0.07719302  1.0
  Al  Al14  1  0.33375776  0.33375776  0.54978800  1.0
  Al  Al15  1  0.66624224  0.66624224  0.45021200  1.0
  Al  Al16  1  0.65781626  0.65781626  0.05698375  1.0
  Al  Al17  1  0.34218374  0.34218374  0.94301625  1.0
  Al  Al18  1  0.33971832  0.54969218  0.25122059  1.0
  Al  Al19  1  0.66028168  0.45030782  0.74877941  1.0
  Al  Al20  1  0.54969218  0.33971832  0.25122059  1.0
  Al  Al21  1  0.45030782  0.66028168  0.74877941  1.0
  Ir  Ir22  1  0.67200981  0.32799019  0.00000000  1.0
  Ir  Ir23  1  0.32799019  0.67200981  1.00000000  1.0
  Ir  Ir24  1  0.32825333  0.67174667  0.50000000  1.0
  Ir  Ir25  1  0.67174667  0.32825333  0.50000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au27  1  0.00000000  0.00000000  0.00000000  1.0

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