Pa3(Be3Pd10)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296153 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pa3(Be3Pd10)2

MP-ID

mp-3296153

Elements

Sites

Density

11.2569

g/cm³

Volume

424.18

Å³

Cell a

8.4338

Cell b

8.4338

Cell c

8.4338

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.86	6.8862	11.5	(1,0,0)
12.86	6.8862	11.5	(0,0,1)
14.85	5.9636	3.8	(1,0,1)
14.85	5.9636	3.8	(1,1,0)
14.86	5.9636	3.8	(0,1,1)
21.07	4.2169	6.3	(1,-1,0)
21.07	4.2169	12.6	(2,1,1)
21.07	4.2169	6.3	(1,0,-1)
21.07	4.2169	6.3	(1,2,1)
21.07	4.2169	6.3	(1,1,2)
24.76	3.5962	3.3	(2,0,1)
24.76	3.5962	3.3	(1,-1,-1)
24.76	3.5962	3.3	(2,1,0)
24.76	3.5962	3.3	(2,1,2)
24.76	3.5962	3.3	(1,1,-1)
24.76	3.5962	3.3	(0,1,2)
33.60	2.6670	7.0	(2,-1,1)
33.60	2.6670	7.0	(1,-2,-1)
33.60	2.6670	14.1	(3,1,2)
33.60	2.6670	14.1	(3,2,1)
33.60	2.6670	14.1	(2,1,-1)
33.60	2.6670	14.1	(1,-1,-2)
33.60	2.6670	7.0	(2,1,3)
33.60	2.6670	7.0	(1,2,3)

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Energy Properties

Formation Energy/atom

-0.64376

eV/atom

Energy/atom

-25.32669

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3267

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

0.4609

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3028

smaller = more stable mixing

VEC

8.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.690

Related Tasks

Related computation task IDs (1)

aaahfnzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296153

Reference Citation

The crystal structure and related material properties of Pa3(Be3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3296153, 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_Pa3(Be3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43380374
_cell_length_b   8.43379115
_cell_length_c   8.43377198
_cell_angle_alpha   60.00017255
_cell_angle_beta   60.00002786
_cell_angle_gamma   60.00024721
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3(Be3Pd10)2
_chemical_formula_sum   'Pa3 Be6 Pd20'
_cell_volume   424.18436720
_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
  Pa  Pa0  1  0.25000200  0.25000200  0.24999800  1.0
  Pa  Pa1  1  0.74999800  0.74999800  0.75000200  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be3  1  0.72667457  0.27332543  0.27332643  1.0
  Be  Be4  1  0.27332643  0.72667357  0.27332643  1.0
  Be  Be5  1  0.27332543  0.72667457  0.72667357  1.0
  Be  Be6  1  0.72667357  0.72667357  0.27332643  1.0
  Be  Be7  1  0.72667357  0.27332643  0.72667357  1.0
  Be  Be8  1  0.27332643  0.27332643  0.72667357  1.0
  Pd  Pd9  1  0.00000000  0.66045637  0.00000000  1.0
  Pd  Pd10  1  0.38128917  0.85613248  0.38129017  1.0
  Pd  Pd11  1  0.00000000  0.66045637  0.33954263  1.0
  Pd  Pd12  1  0.33954363  1.00000000  0.99999900  1.0
  Pd  Pd13  1  0.66045637  0.33954363  0.00000100  1.0
  Pd  Pd14  1  0.61871083  0.14386752  0.61870983  1.0
  Pd  Pd15  1  0.66045637  0.00000000  0.33954363  1.0
  Pd  Pd16  1  0.85613248  0.38128917  0.38128817  1.0
  Pd  Pd17  1  0.33954363  1.00000000  0.66045637  1.0
  Pd  Pd18  1  0.38129017  0.38128817  0.38128817  1.0
  Pd  Pd19  1  0.00000100  0.99999900  0.66045737  1.0
  Pd  Pd20  1  0.99999900  0.00000100  0.33954263  1.0
  Pd  Pd21  1  0.61870983  0.61871183  0.61871183  1.0
  Pd  Pd22  1  0.14386752  0.61871083  0.61871183  1.0
  Pd  Pd23  1  0.61871183  0.61870983  0.14386652  1.0
  Pd  Pd24  1  0.33954363  0.66045637  0.99999900  1.0
  Pd  Pd25  1  1.00000000  0.33954363  1.00000000  1.0
  Pd  Pd26  1  0.38128817  0.38129017  0.85613348  1.0
  Pd  Pd27  1  1.00000000  0.33954363  0.66045737  1.0
  Pd  Pd28  1  0.66045637  0.00000000  0.00000100  1.0

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