Y8AlCuPd23

High-Entropy Materials HEA

MP-ID: mp-3293031 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Y8AlCuPd23

MP-ID

mp-3293031

Elements

Sites

Density

9.5145

g/cm³

Volume

567.12

Å³

Cell a

8.2248

Cell b

8.2783

Cell c

8.3292

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

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 11)

2θ	d (Å)	I	hkl
37.65	2.3894	100.0	(2,2,2)
43.46	2.0823	17.0	(0,0,4)
43.74	2.0696	16.4	(0,4,0)
44.04	2.0562	16.1	(4,0,0)
63.36	1.4679	9.9	(0,4,4)
63.59	1.4631	9.8	(4,0,4)
63.81	1.4587	9.5	(4,4,0)
75.90	1.2535	10.7	(2,2,6)
76.30	1.2480	10.3	(2,6,2)
76.73	1.2421	10.1	(6,2,2)
80.37	1.1947	9.0	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.89761

eV/atom

Energy/atom

-22.35756

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3576

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.0127

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.697

Element Family

4d-TM

Solute Fraction

0.303

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8071

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7099

J/mol·K

Ω Parameter

0.2129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4197

smaller = more stable mixing

VEC

8.121

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.093

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293031

Reference Citation

The crystal structure and related material properties of Y8AlCuPd23 were obtained from the Materials Project database (MP-ID: mp-3293031, 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…

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Raw CIF Data

# generated using pymatgen
data_Y8AlCuPd23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22481638
_cell_length_b   8.27830645
_cell_length_c   8.32920682
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y8AlCuPd23
_chemical_formula_sum   'Y8 Al1 Cu1 Pd23'
_cell_volume   567.11528964
_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  0.25172742  0.24951036  0.25555333  1.0
  Y  Y1  1  0.74834663  0.74770751  0.74963081  1.0
  Y  Y2  1  0.74834663  0.74770751  0.25036919  1.0
  Y  Y3  1  0.74834663  0.25229249  0.74963081  1.0
  Y  Y4  1  0.25172742  0.24951036  0.74444667  1.0
  Y  Y5  1  0.25172742  0.75048964  0.25555333  1.0
  Y  Y6  1  0.25172742  0.75048964  0.74444667  1.0
  Y  Y7  1  0.74834663  0.25229249  0.25036919  1.0
  Al  Al8  1  0.99526430  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.26780803  0.50000000  0.00000000  1.0
  Pd  Pd10  1  0.74326926  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.99823146  0.25934927  0.50000000  1.0
  Pd  Pd12  1  0.49358961  0.26425195  0.00000000  1.0
  Pd  Pd13  1  0.99823146  0.74065073  0.50000000  1.0
  Pd  Pd14  1  0.49358961  0.73574805  0.00000000  1.0
  Pd  Pd15  1  0.49968123  0.00000000  0.26028111  1.0
  Pd  Pd16  1  0.25882744  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.49968123  0.00000000  0.73971889  1.0
  Pd  Pd18  1  0.73982665  0.00000000  0.50000000  1.0
  Pd  Pd19  1  0.00271526  0.50000000  0.26024630  1.0
  Pd  Pd20  1  0.00271526  0.50000000  0.73975370  1.0
  Pd  Pd21  1  0.25302283  0.50000000  0.50000000  1.0
  Pd  Pd22  1  0.74636768  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.50105676  0.25355356  0.50000000  1.0
  Pd  Pd24  1  0.50105676  0.74644644  0.50000000  1.0
  Pd  Pd25  1  0.49611038  0.50000000  0.25098947  1.0
  Pd  Pd26  1  0.49611038  0.50000000  0.74901053  1.0
  Pd  Pd27  1  0.28724533  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.70387057  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.01216372  0.29394967  0.00000000  1.0
  Pd  Pd30  1  0.01216372  0.70605033  0.00000000  1.0
  Pd  Pd31  1  0.99855492  0.00000000  0.28838165  1.0
  Pd  Pd32  1  0.99855492  0.00000000  0.71161835  1.0

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