NbPd5Au2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202362 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NbPd5Au2

MP-ID

mp-3202362

Elements

Sites

Density

13.3213

g/cm³

Volume

127.01

Å³

Cell a

8.3888

Cell b

8.3888

Cell c

8.3888

α Angle

152.34

β Angle

152.34

γ Angle

39.52

Space Group

I4/mmm

Point Group

4/mmm

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
11.21	7.8948	12.1	(1,1,-1)
22.52	3.9474	3.5	(2,2,-2)
31.54	2.8362	1.6	(0,0,1)
31.54	2.8362	1.6	(1,-1,0)
33.57	2.6692	2.5	(1,1,-2)
33.57	2.6692	7.5	(1,1,0)
34.07	2.6316	4.0	(3,3,-3)
39.11	2.3033	33.3	(2,2,-3)
39.11	2.3033	100.0	(3,1,-2)
45.21	2.0055	22.4	(1,-1,1)
45.21	2.0055	22.4	(1,-1,-1)
45.98	1.9737	20.0	(4,4,-4)
57.80	1.5951	1.8	(4,2,-4)
65.86	1.4181	7.2	(0,0,2)
65.86	1.4181	7.2	(2,-2,0)
66.46	1.4067	13.2	(5,3,-5)
66.46	1.4067	13.2	(5,3,-3)
67.95	1.3796	1.7	(6,4,-5)
75.99	1.2523	1.1	(3,-1,-2)
76.27	1.2484	1.3	(5,1,-3)
79.35	1.2076	4.2	(1,3,-4)
79.35	1.2076	4.2	(3,1,-4)
79.35	1.2076	12.6	(4,0,-3)
79.35	1.2076	8.4	(4,0,-1)

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Energy Properties

Formation Energy/atom

-0.29415

eV/atom

Energy/atom

-30.38243

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3824

eV/atom

Volume/atom

15.88

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 · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.3985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2717

smaller = more stable mixing

VEC

9.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.625

Related Tasks

Related computation task IDs (1)

aaahaffu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202362

Reference Citation

The crystal structure and related material properties of NbPd5Au2 were obtained from the Materials Project database (MP-ID: mp-3202362, 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_NbPd5Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38883001
_cell_length_b   8.38882978
_cell_length_c   8.38883186
_cell_angle_alpha   152.33686609
_cell_angle_beta   152.33686415
_cell_angle_gamma   39.52156938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPd5Au2
_chemical_formula_sum   'Nb1 Pd5 Au2'
_cell_volume   127.01364111
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd2  1  0.88162227  0.38162227  0.50000000  1.0
  Pd  Pd3  1  0.38162227  0.88162227  0.50000000  1.0
  Pd  Pd4  1  0.11837773  0.61837773  0.50000000  1.0
  Pd  Pd5  1  0.61837773  0.11837773  0.50000000  1.0
  Au  Au6  1  0.74624554  0.74624554  1.00000000  1.0
  Au  Au7  1  0.25375446  0.25375446  0.00000000  1.0

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