PrBe2Pd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247518 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

PrBe2Pd3

MP-ID

mp-3247518

Elements

Sites

Density

8.5530

g/cm³

Volume

185.68

Å³

Cell a

6.5459

Cell b

6.5459

Cell c

6.5459

α Angle

130.31

β Angle

114.61

γ Angle

86.37

Space Group

Imma

Point Group

mmm

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 24)

2θ	d (Å)	I	hkl
18.62	4.7664	1.6	(0,1,0)
20.45	4.3421	1.4	(1,-1,0)
25.19	3.5358	19.8	(1,-1,1)
31.49	2.8411	45.4	(2,0,0)
31.50	2.8397	69.0	(1,-2,1)
31.50	2.8397	23.0	(0,1,-2)
32.51	2.7544	1.5	(1,2,-1)
37.69	2.3865	50.6	(2,2,-2)
37.75	2.3832	100.0	(0,2,0)
41.56	2.1729	49.4	(0,3,-2)
41.60	2.1710	12.0	(2,-2,0)
41.60	2.1710	12.0	(0,0,2)
45.88	1.9781	9.3	(3,1,-1)
45.92	1.9762	9.5	(3,-1,-1)
45.92	1.9762	9.5	(1,1,1)
46.00	1.9729	1.3	(1,-3,2)
51.71	1.7679	21.0	(2,-2,2)
57.35	1.6067	12.4	(1,4,-3)
57.35	1.6067	4.1	(2,3,-4)
57.38	1.6059	8.1	(4,0,-2)
57.38	1.6059	8.1	(2,2,0)
57.43	1.6047	8.0	(2,-3,0)
57.43	1.6047	8.0	(0,1,2)
64.19	1.4509	6.6	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.68455

eV/atom

Energy/atom

-18.51142

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5114

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

1.0000

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.4504

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.807%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4151

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.533

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahcuao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247518

Reference Citation

The crystal structure and related material properties of PrBe2Pd3 were obtained from the Materials Project database (MP-ID: mp-3247518, 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_PrBe2Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54592152
_cell_length_b   6.54592169
_cell_length_c   6.54592078
_cell_angle_alpha   130.30555713
_cell_angle_beta   114.61257940
_cell_angle_gamma   86.36821950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBe2Pd3
_chemical_formula_sum   'Pr2 Be4 Pd6'
_cell_volume   185.67914452
_cell_formula_units_Z   2
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  0.25000000  0.98741530  0.73741530  1.0
  Pr  Pr1  1  0.75000000  0.01258470  0.26258470  1.0
  Be  Be2  1  0.08251817  0.31246619  0.22994802  1.0
  Be  Be3  1  0.91748183  0.68753381  0.77005198  1.0
  Be  Be4  1  0.41748183  0.64742985  0.22994802  1.0
  Be  Be5  1  0.58251817  0.35257015  0.77005198  1.0
  Pd  Pd6  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd7  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd8  1  0.26114711  1.00000000  0.26114711  1.0
  Pd  Pd9  1  0.73885289  0.00000000  0.73885289  1.0
  Pd  Pd10  1  0.23885289  0.50000000  0.73885289  1.0
  Pd  Pd11  1  0.76114711  0.50000000  0.26114711  1.0

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