CrPd3Au2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202806 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

CrPd3Au2

MP-ID

mp-3202806

Elements

Sites

Density

13.4224

g/cm³

Volume

94.66

Å³

Cell a

6.3243

Cell b

6.3243

Cell c

4.0296

α Angle

90.00

β Angle

90.00

γ Angle

144.03

Space Group

Cmmm

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
14.73	6.0153	13.0	(1,-1,0)
22.06	4.0296	18.7	(0,0,1)
29.70	3.0076	5.5	(2,-2,0)
31.99	2.7979	7.9	(2,-1,0)
31.99	2.7979	7.9	(1,-2,0)
32.79	2.7312	6.3	(1,0,1)
32.79	2.7312	6.3	(0,1,1)
39.20	2.2982	100.0	(2,-1,1)
39.20	2.2982	100.0	(1,-2,1)
44.99	2.0148	33.8	(0,0,2)
45.22	2.0051	33.0	(3,-3,0)
46.51	1.9527	30.7	(1,1,0)
47.60	1.9105	1.6	(1,-1,2)
50.87	1.7951	4.7	(3,-3,1)
52.04	1.7573	4.3	(1,1,1)
54.85	1.6739	2.1	(2,-2,2)
56.16	1.6378	1.0	(3,-1,0)
56.16	1.6378	1.0	(1,-3,0)
56.27	1.6350	3.5	(2,-1,2)
56.27	1.6350	3.5	(1,-2,2)
63.48	1.4654	1.8	(4,-3,1)
63.48	1.4654	1.8	(3,-4,1)
65.70	1.4212	21.4	(3,-3,2)
66.70	1.4022	20.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.15247

eV/atom

Energy/atom

-31.00658

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.0066

eV/atom

Volume/atom

15.78

Å³

c/a Ratio

0.6372

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9372

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041590

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

0.6321

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2943

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.919

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahafww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202806

Reference Citation

The crystal structure and related material properties of CrPd3Au2 were obtained from the Materials Project database (MP-ID: mp-3202806, 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_CrPd3Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32429449
_cell_length_b   6.32429347
_cell_length_c   4.02957643
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.03004636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd3Au2
_chemical_formula_sum   'Cr1 Pd3 Au2'
_cell_volume   94.66480433
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.33776403  0.66223597  0.00000000  1.0
  Pd  Pd2  1  0.66223597  0.33776403  0.00000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au4  1  0.83508487  0.16491513  0.50000000  1.0
  Au  Au5  1  0.16491513  0.83508487  0.50000000  1.0

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