Na2PdAu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202563 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na2PdAu3

MP-ID

mp-3202563

Elements

Sites

Density

10.4893

g/cm³

Volume

117.67

Å³

Cell a

5.4610

Cell b

5.5406

Cell c

5.5406

α Angle

60.00

β Angle

59.52

γ Angle

59.52

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.67	4.5127	100.0	(0,1,0)
20.06	4.4261	84.3	(1,0,0)
22.87	3.8890	7.2	(1,1,0)
32.81	2.7299	7.4	(1,0,-1)
38.12	2.3609	70.4	(1,2,0)
38.33	2.3483	59.3	(1,1,-1)
38.75	2.3235	28.5	(1,-1,-1)
39.96	2.2564	74.8	(0,2,0)
39.96	2.2564	37.4	(2,2,2)
40.77	2.2130	35.5	(2,0,0)
46.72	1.9445	41.8	(2,0,2)
46.72	1.9445	20.9	(2,2,0)
50.81	1.7969	5.6	(0,2,-1)
50.81	1.7969	11.3	(1,3,1)
51.32	1.7803	23.2	(1,0,-2)
51.83	1.7641	5.3	(2,0,-1)
51.83	1.7641	2.6	(3,1,1)
52.29	1.7495	1.8	(1,2,-1)
52.96	1.7291	1.7	(2,1,-1)
57.94	1.5916	1.5	(1,1,-2)
57.94	1.5916	1.5	(0,3,1)
61.66	1.5042	7.3	(0,3,0)
61.66	1.5042	7.3	(2,3,0)
61.96	1.4977	14.2	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.39088

eV/atom

Energy/atom

-30.69816

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6982

eV/atom

Volume/atom

19.61

Å³

c/a Ratio

1.0146

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

Au · 0.500

Element Family

5d-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

0.1500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7289

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.630

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahafnn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202563

Reference Citation

The crystal structure and related material properties of Na2PdAu3 were obtained from the Materials Project database (MP-ID: mp-3202563, 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_Na2PdAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46103564
_cell_length_b   5.54061321
_cell_length_c   5.54061344
_cell_angle_alpha   60.00000445
_cell_angle_beta   59.51678825
_cell_angle_gamma   59.51678845
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PdAu3
_chemical_formula_sum   'Na2 Pd1 Au3'
_cell_volume   117.66974728
_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
  Na  Na0  1  0.74747478  0.75084207  0.75084207  1.0
  Na  Na1  1  0.50252522  0.49915793  0.49915793  1.0
  Pd  Pd2  1  0.62500000  0.12500000  0.12500000  1.0
  Au  Au3  1  0.12500000  0.62500000  0.12500000  1.0
  Au  Au4  1  0.12500000  0.12500000  0.62500000  1.0
  Au  Au5  1  0.12500000  0.12500000  0.12500000  1.0

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