Pr8BePd24

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293643 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pr8BePd24

MP-ID

mp-3293643

Elements

Sites

Density

10.2551

g/cm³

Volume

597.55

Å³

Cell a

8.4229

Cell b

8.4229

Cell c

8.4229

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 7)

2θ	d (Å)	I	hkl
21.10	4.2114	1.4	(2,0,0)
30.01	2.9779	1.6	(2,2,0)
36.97	2.4315	100.0	(2,2,2)
42.95	2.1057	49.2	(4,0,0)
62.36	1.4890	31.5	(4,4,0)
74.76	1.2698	36.0	(6,2,2)
78.71	1.2157	10.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.80365

eV/atom

Energy/atom

-24.76185

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7619

eV/atom

Volume/atom

18.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

2.3416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4605

smaller = more stable mixing

VEC

8.061

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.037

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)

aaahfkgp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293643

Reference Citation

The crystal structure and related material properties of Pr8BePd24 were obtained from the Materials Project database (MP-ID: mp-3293643, 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_Pr8BePd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42285043
_cell_length_b   8.42285043
_cell_length_c   8.42285043
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr8BePd24
_chemical_formula_sum   'Pr8 Be1 Pd24'
_cell_volume   597.55414987
_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  0.25076731  0.25076731  0.25076731  1.0
  Pr  Pr1  1  0.74923269  0.74923269  0.74923269  1.0
  Pr  Pr2  1  0.74923269  0.74923269  0.25076731  1.0
  Pr  Pr3  1  0.74923269  0.25076731  0.74923269  1.0
  Pr  Pr4  1  0.25076731  0.25076731  0.74923269  1.0
  Pr  Pr5  1  0.25076731  0.74923269  0.25076731  1.0
  Pr  Pr6  1  0.25076731  0.74923269  0.74923269  1.0
  Pr  Pr7  1  0.74923269  0.25076731  0.25076731  1.0
  Be  Be8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.25388365  0.50000000  0.00000000  1.0
  Pd  Pd10  1  0.74611635  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.00000000  0.25388365  0.50000000  1.0
  Pd  Pd12  1  0.50000000  0.25388365  0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.74611635  0.50000000  1.0
  Pd  Pd14  1  0.50000000  0.74611635  0.00000000  1.0
  Pd  Pd15  1  0.50000000  0.00000000  0.25388365  1.0
  Pd  Pd16  1  0.25388365  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.50000000  0.00000000  0.74611635  1.0
  Pd  Pd18  1  0.74611635  0.00000000  0.50000000  1.0
  Pd  Pd19  1  0.00000000  0.50000000  0.25388365  1.0
  Pd  Pd20  1  0.00000000  0.50000000  0.74611635  1.0
  Pd  Pd21  1  0.25092232  0.50000000  0.50000000  1.0
  Pd  Pd22  1  0.74907768  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.50000000  0.25092232  0.50000000  1.0
  Pd  Pd24  1  0.50000000  0.74907768  0.50000000  1.0
  Pd  Pd25  1  0.50000000  0.50000000  0.25092232  1.0
  Pd  Pd26  1  0.50000000  0.50000000  0.74907768  1.0
  Pd  Pd27  1  0.26997016  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.73002984  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.00000000  0.26997016  0.00000000  1.0
  Pd  Pd30  1  0.00000000  0.73002984  0.00000000  1.0
  Pd  Pd31  1  0.00000000  0.00000000  0.26997016  1.0
  Pd  Pd32  1  0.00000000  0.00000000  0.73002984  1.0

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