HPd3Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202637 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HPd3Au

MP-ID

mp-3202637

Elements

Sites

Density

13.2552

g/cm³

Volume

64.80

Å³

Cell a

4.0165

Cell b

4.0165

Cell c

4.0165

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 12)

2θ	d (Å)	I	hkl
22.13	4.0165	8.2	(1,0,0)
31.50	2.8401	8.0	(1,1,0)
38.83	2.3189	100.0	(1,1,1)
45.15	2.0083	49.3	(2,0,0)
50.83	1.7962	4.3	(2,1,0)
56.09	1.6397	3.4	(2,1,1)
65.76	1.4201	31.7	(2,2,0)
70.31	1.3388	2.2	(2,2,1)
74.74	1.2701	1.5	(3,1,0)
79.08	1.2110	37.6	(3,1,1)
83.35	1.1595	11.1	(2,2,2)
87.58	1.1140	1.1	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.09108

eV/atom

Energy/atom

-24.67537

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6754

eV/atom

Volume/atom

12.96

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 · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.9000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1360

smaller = more stable mixing

VEC

8.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.600

Related Tasks

Related computation task IDs (1)

aaahafqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202637

Reference Citation

The crystal structure and related material properties of HPd3Au were obtained from the Materials Project database (MP-ID: mp-3202637, 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_HPd3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01652499
_cell_length_b   4.01652499
_cell_length_c   4.01652499
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HPd3Au
_chemical_formula_sum   'H1 Pd3 Au1'
_cell_volume   64.79648102
_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
  H  H0  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd2  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.50000000  1.0
  Au  Au4  1  0.00000000  0.00000000  0.00000000  1.0

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