HfCu4Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203100 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfCu4Pd

MP-ID

mp-3203100

Elements

Sites

Density

11.2666

g/cm³

Volume

79.45

Å³

Cell a

4.8255

Cell b

4.8255

Cell c

4.8255

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

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 21)

2θ	d (Å)	I	hkl
22.57	3.9400	19.2	(1,0,0)
26.12	3.4122	7.8	(1,1,0)
37.27	2.4128	36.8	(1,2,1)
37.27	2.4128	73.6	(2,1,1)
44.01	2.0576	100.0	(2,0,1)
44.01	2.0576	100.0	(2,1,0)
46.07	1.9700	29.8	(2,0,0)
46.07	1.9700	9.9	(0,0,2)
59.00	1.5656	3.1	(3,2,2)
59.00	1.5656	1.3	(3,1,1)
60.69	1.5260	2.1	(3,2,1)
67.20	1.3930	3.3	(0,3,1)
67.20	1.3930	19.5	(1,-2,1)
67.20	1.3930	16.3	(3,1,0)
71.89	1.3133	11.1	(0,3,0)
71.89	1.3133	33.3	(2,-1,2)
71.89	1.3133	14.8	(3,0,0)
79.44	1.2064	14.7	(2,4,2)
79.44	1.2064	22.0	(4,2,2)
79.44	1.2064	7.3	(2,0,-2)
83.87	1.1535	2.2	(2,-2,-1)

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Energy Properties

Formation Energy/atom

-0.33737

eV/atom

Energy/atom

-18.92054

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9205

eV/atom

Volume/atom

13.24

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

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

0.4849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.441%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2693

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (1)

aaahagie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203100

Reference Citation

The crystal structure and related material properties of HfCu4Pd were obtained from the Materials Project database (MP-ID: mp-3203100, 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_HfCu4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82552676
_cell_length_b   4.82552747
_cell_length_c   4.82552706
_cell_angle_alpha   59.99999619
_cell_angle_beta   59.99999133
_cell_angle_gamma   60.00000292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCu4Pd
_chemical_formula_sum   'Hf1 Cu4 Pd1'
_cell_volume   79.45463677
_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
  Hf  Hf0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.62460725  0.62460725  0.12617824  1.0
  Cu  Cu2  1  0.62460725  0.12617824  0.62460725  1.0
  Cu  Cu3  1  0.12617824  0.62460725  0.62460725  1.0
  Cu  Cu4  1  0.62460725  0.62460725  0.62460725  1.0
  Pd  Pd5  1  0.25000000  0.25000000  0.25000000  1.0

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