Pr8AlPd24

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294259 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pr8AlPd24

MP-ID

mp-3294259

Elements

Sites

Density

10.1442

g/cm³

Volume

607.03

Å³

Cell a

8.4671

Cell b

8.4671

Cell c

8.4671

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
29.85	2.9936	2.6	(2,2,0)
36.77	2.4443	100.0	(2,2,2)
38.33	2.3484	1.6	(3,2,0)
42.72	2.1168	49.8	(4,0,0)
44.10	2.0536	2.4	(4,1,0)
45.45	1.9957	1.0	(4,1,1)
48.06	1.8933	1.3	(4,2,0)
50.56	1.8052	1.1	(3,3,2)
62.00	1.4968	30.2	(4,4,0)
70.32	1.3388	1.2	(6,2,0)
71.32	1.3223	1.0	(5,4,0)
74.31	1.2765	32.7	(6,2,2)
75.29	1.2622	1.4	(6,3,0)
78.22	1.2221	9.4	(4,4,4)
79.19	1.2096	1.7	(6,3,2)
86.85	1.1215	1.4	(7,2,2)

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Energy Properties

Formation Energy/atom

-0.82809

eV/atom

Energy/atom

-24.85884

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8588

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.727

Element Family

4d-TM

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6811

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6626

J/mol·K

Ω Parameter

2.3561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4596

smaller = more stable mixing

VEC

8.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.967

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6200

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.727

Related Tasks

Related computation task IDs (1)

aaahfleh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294259

Reference Citation

The crystal structure and related material properties of Pr8AlPd24 were obtained from the Materials Project database (MP-ID: mp-3294259, 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_Pr8AlPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46712134
_cell_length_b   8.46712134
_cell_length_c   8.46712134
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8AlPd24
_chemical_formula_sum   'Pr8 Al1 Pd24'
_cell_volume   607.02608052
_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
  Pr  Pr0  1  0.25132511  0.25132511  0.74867489  1.0
  Pr  Pr1  1  0.25132511  0.74867489  0.25132511  1.0
  Pr  Pr2  1  0.74867489  0.25132511  0.25132511  1.0
  Pr  Pr3  1  0.74867489  0.74867489  0.74867489  1.0
  Pr  Pr4  1  0.74867489  0.74867489  0.25132511  1.0
  Pr  Pr5  1  0.74867489  0.25132511  0.74867489  1.0
  Pr  Pr6  1  0.25132511  0.74867489  0.74867489  1.0
  Pr  Pr7  1  0.25132511  0.25132511  0.25132511  1.0
  Al  Al8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.50000000  0.50000000  0.74713500  1.0
  Pd  Pd10  1  0.50000000  0.25286500  0.50000000  1.0
  Pd  Pd11  1  0.25286500  0.50000000  0.50000000  1.0
  Pd  Pd12  1  0.50000000  0.50000000  0.25286500  1.0
  Pd  Pd13  1  0.50000000  0.74713500  0.50000000  1.0
  Pd  Pd14  1  0.74713500  0.50000000  0.50000000  1.0
  Pd  Pd15  1  0.00000000  0.00000000  0.70730099  1.0
  Pd  Pd16  1  0.00000000  0.29269901  0.00000000  1.0
  Pd  Pd17  1  0.29269901  0.00000000  0.00000000  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.29269901  1.0
  Pd  Pd19  1  0.00000000  0.70730099  0.00000000  1.0
  Pd  Pd20  1  0.70730099  0.00000000  0.00000000  1.0
  Pd  Pd21  1  0.00000000  0.50000000  0.73939418  1.0
  Pd  Pd22  1  0.50000000  0.26060582  0.00000000  1.0
  Pd  Pd23  1  0.26060582  0.00000000  0.50000000  1.0
  Pd  Pd24  1  0.00000000  0.26060582  0.50000000  1.0
  Pd  Pd25  1  0.50000000  0.00000000  0.73939418  1.0
  Pd  Pd26  1  0.26060582  0.50000000  0.00000000  1.0
  Pd  Pd27  1  0.00000000  0.50000000  0.26060582  1.0
  Pd  Pd28  1  0.50000000  0.73939418  0.00000000  1.0
  Pd  Pd29  1  0.00000000  0.73939418  0.50000000  1.0
  Pd  Pd30  1  0.50000000  0.00000000  0.26060582  1.0
  Pd  Pd31  1  0.73939418  0.00000000  0.50000000  1.0
  Pd  Pd32  1  0.73939418  0.50000000  0.00000000  1.0

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