UCu4Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071877 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

UCu4Pd

MP-ID

mp-1071877

Elements

Sites

Density

11.3479

g/cm³

Volume

87.60

Å³

Cell a

4.9851

Cell b

4.9851

Cell c

4.9851

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
21.84	4.0703	19.6	(1,1,1)
25.27	3.5250	9.3	(1,1,0)
36.03	2.4925	60.3	(2,1,1)
42.53	2.1256	100.0	(2,1,0)
44.52	2.0351	17.7	(2,2,2)
56.93	1.6174	5.6	(3,2,2)
58.55	1.5764	4.0	(3,2,1)
64.78	1.4391	22.4	(3,3,2)
69.25	1.3568	31.0	(3,3,3)
76.43	1.2463	21.6	(4,2,2)
80.62	1.1917	4.7	(4,3,2)
82.01	1.1750	2.3	(4,3,3)
87.51	1.1147	10.5	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.10878

eV/atom

Energy/atom

-24.49039

eV/atom

Energy above Hull

0.0412

eV/atom

Uncorrected Energy

-5.5571

eV/atom

Volume/atom

14.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.6742

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.497%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2423

smaller = more stable mixing

VEC

10.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.723

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (5)

aaacizud aaadsbam aaaeftij aaaeusix aaafxien

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071877

Reference Citation

The crystal structure and related material properties of UCu4Pd were obtained from the Materials Project database (MP-ID: mp-1071877, 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_UCu4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98505472
_cell_length_b   4.98505472
_cell_length_c   4.98505472
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   UCu4Pd
_chemical_formula_sum   'U1 Cu4 Pd1'
_cell_volume   87.59812145
_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
  U  U0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.62431300  0.62431300  0.12706200  1.0
  Cu  Cu2  1  0.62431300  0.12706200  0.62431300  1.0
  Cu  Cu3  1  0.12706200  0.62431300  0.62431300  1.0
  Cu  Cu4  1  0.62431300  0.62431300  0.62431300  1.0
  Pd  Pd5  1  0.25000000  0.25000000  0.25000000  1.0

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