Na4PdAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201335 · Space group: I422 (#97)

Materials Project API

Basic Information

Formula

Na4PdAu

MP-ID

mp-3201335

Elements

Sites

Density

4.5549

g/cm³

Volume

144.13

Å³

Cell a

5.8101

Cell b

5.8101

Cell c

5.8101

α Angle

102.97

β Angle

102.97

γ Angle

123.45

Space Group

I422

Point Group

422

Crystal System

Tetragonal

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
17.33	5.1168	100.0	(0,0,1)
20.27	4.3812	9.4	(1,0,-1)
20.27	4.3812	3.1	(0,1,0)
24.60	3.6181	33.8	(1,-1,1)
32.08	2.7898	7.3	(2,-1,-1)
32.08	2.7898	7.3	(1,0,1)
32.53	2.7525	5.8	(1,1,-1)
35.07	2.5584	25.2	(0,0,2)
37.09	2.4240	20.2	(2,0,-1)
37.09	2.4240	20.2	(1,1,0)
39.38	2.2883	39.5	(1,-1,2)
40.85	2.2093	1.8	(2,-1,-2)
41.21	2.1906	36.9	(2,0,-2)
48.27	1.8856	2.7	(1,0,-3)
48.59	1.8739	6.7	(3,-1,-1)
48.59	1.8739	6.7	(1,1,1)
50.45	1.8091	5.9	(2,-2,2)
51.97	1.7596	15.0	(3,-1,-2)
51.97	1.7596	5.0	(0,2,1)
53.74	1.7056	3.0	(0,0,3)
54.91	1.6721	3.1	(3,-2,1)
56.91	1.6181	11.5	(1,-1,3)
57.76	1.5962	2.8	(3,0,-2)
61.32	1.5118	5.0	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.20954

eV/atom

Energy/atom

-14.84323

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8432

eV/atom

Volume/atom

24.02

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

Na · 0.667

Element Family

Alkali-AlkEarth

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

0.0972

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6859

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Na-rich Multi-Component

Matrix Element

Na · 0.667

Related Tasks

Related computation task IDs (1)

aaahadsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201335

Reference Citation

The crystal structure and related material properties of Na4PdAu were obtained from the Materials Project database (MP-ID: mp-3201335, 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_Na4PdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81013366
_cell_length_b   5.81013306
_cell_length_c   5.81013364
_cell_angle_alpha   102.96890075
_cell_angle_beta   102.96890415
_cell_angle_gamma   123.44633359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4PdAu
_chemical_formula_sum   'Na4 Pd1 Au1'
_cell_volume   144.12740627
_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  0.92341005  0.42341005  0.84682110  1.0
  Na  Na1  1  0.57658995  0.07658995  0.15317890  1.0
  Na  Na2  1  0.07658995  0.92341005  0.50000000  1.0
  Na  Na3  1  0.42341005  0.57658995  0.50000000  1.0
  Pd  Pd4  1  0.50000000  0.50000000  0.00000000  1.0
  Au  Au5  1  0.00000000  0.00000000  0.00000000  1.0

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