Y4Al4Ir3Pd

高熵材料 HEA

MP-ID: mp-3295676 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Y4Al4Ir3Pd

MP-ID

mp-3295676

Elements

Sites

Density

8.2300

g/cm³

Volume

231.35

Å³

Cell a

4.2846

Cell b

6.8590

Cell c

7.8722

α Angle

89.90

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
11.24	7.8722	7.9	(0,0,1)
12.91	6.8590	7.0	(0,1,0)
17.13	5.1757	2.8	(0,1,1)
17.16	5.1671	5.0	(0,1,-1)
20.73	4.2846	1.9	(1,0,0)
22.59	3.9361	5.4	(0,0,2)
23.64	3.7633	15.4	(1,0,1)
24.50	3.6339	2.5	(1,1,0)
25.98	3.4295	20.5	(0,2,0)
26.08	3.4164	55.2	(0,1,2)
26.12	3.4115	57.2	(0,1,-2)
27.02	3.3004	63.7	(1,1,1)
27.03	3.2982	66.2	(1,1,-1)
28.37	3.1460	4.1	(0,2,1)
28.40	3.1422	9.9	(0,2,-1)
30.85	2.8986	1.3	(1,0,2)
33.47	2.6774	2.3	(1,2,0)
33.55	2.6712	33.4	(1,1,2)
33.58	2.6688	33.8	(1,1,-2)
34.66	2.5879	5.6	(0,2,2)
34.72	2.5836	7.2	(0,2,-2)
35.40	2.5359	100.0	(1,2,1)
35.43	2.5338	93.2	(1,2,-1)
36.65	2.4522	10.4	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.01993

eV/atom

Energy/atom

-25.03837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0384

eV/atom

Volume/atom

19.28

Å³

c/a Ratio

1.8373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3322

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4029

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295676

Reference Citation

The crystal structure and related material properties of Y4Al4Ir3Pd were obtained from the Materials Project database (MP-ID: mp-3295676, 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_Y4Al4Ir3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28460623
_cell_length_b   6.85903990
_cell_length_c   7.87220130
_cell_angle_alpha   89.90401289
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al4Ir3Pd
_chemical_formula_sum   'Y4 Al4 Ir3 Pd1'
_cell_volume   231.35017137
_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  0.25000000  0.02770871  0.32362388  1.0
  Y  Y1  1  0.25000000  0.53864911  0.18116717  1.0
  Y  Y2  1  0.75000000  0.96839327  0.67885920  1.0
  Y  Y3  1  0.75000000  0.47265162  0.81727071  1.0
  Al  Al4  1  0.25000000  0.13697355  0.93423034  1.0
  Al  Al5  1  0.25000000  0.63902387  0.56183373  1.0
  Al  Al6  1  0.75000000  0.85517768  0.06074100  1.0
  Al  Al7  1  0.75000000  0.36379214  0.44393815  1.0
  Ir  Ir8  1  0.25000000  0.27038465  0.62053798  1.0
  Ir  Ir9  1  0.25000000  0.77048261  0.87988262  1.0
  Ir  Ir10  1  0.75000000  0.72975257  0.37747322  1.0
  Pd  Pd11  1  0.75000000  0.22701120  0.12044302  1.0

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