NbPdAu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202793 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

NbPdAu3

MP-ID

mp-3202793

Elements

Sites

Density

15.5638

g/cm³

Volume

84.31

Å³

Cell a

5.0616

Cell b

5.0617

Cell c

4.9951

α Angle

98.81

β Angle

98.85

γ Angle

134.20

Space Group

Point Group

Crystal System

Monoclinic

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
19.03	4.6627	14.4	(1,-1,0)
19.34	4.5902	1.7	(0,0,1)
26.41	3.3750	10.0	(1,0,-1)
26.41	3.3748	10.0	(0,1,0)
26.41	3.3747	1.5	(0,1,-1)
26.41	3.3744	1.5	(1,0,0)
27.26	3.2717	3.2	(1,-1,-1)
27.27	3.2705	13.8	(1,-1,1)
38.16	2.3585	100.0	(2,-1,-1)
38.16	2.3585	100.0	(1,-2,0)
38.48	2.3396	4.4	(1,0,-2)
38.48	2.3394	4.4	(0,1,1)
38.48	2.3393	98.2	(0,1,-2)
38.49	2.3391	98.2	(1,0,1)
39.25	2.2951	2.3	(0,0,2)
43.53	2.0789	3.9	(2,-2,-1)
43.55	2.0783	68.6	(2,-2,1)
43.97	2.0595	67.2	(1,-1,-2)
46.08	1.9696	59.3	(1,1,-1)
50.29	1.8144	1.4	(0,2,-1)
50.29	1.8144	1.4	(2,0,-1)
54.37	1.6874	2.2	(0,2,-2)
54.38	1.6872	2.2	(2,0,0)
55.42	1.6579	2.8	(2,-3,1)

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Energy Properties

Formation Energy/atom

-0.20833

eV/atom

Energy/atom

-40.09822

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0982

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

0.9869

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.600

Element Family

5d-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

0.3844

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.167%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3665

smaller = more stable mixing

VEC

9.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.304

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Au-rich Multi-Component

Matrix Element

Au · 0.600

Related Tasks

Related computation task IDs (1)

aaahafwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202793

Reference Citation

The crystal structure and related material properties of NbPdAu3 were obtained from the Materials Project database (MP-ID: mp-3202793, 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_NbPdAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06161819
_cell_length_b   5.06169320
_cell_length_c   4.99511804
_cell_angle_alpha   98.80995371
_cell_angle_beta   98.84744097
_cell_angle_gamma   134.19919932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPdAu3
_chemical_formula_sum   'Nb1 Pd1 Au3'
_cell_volume   84.31103337
_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  0.99712908  0.00427092  0.00142570  1.0
  Pd  Pd1  1  0.60858755  0.78971654  0.39823649  1.0
  Au  Au2  1  0.39169941  0.20396570  0.59570371  1.0
  Au  Au3  1  0.20346501  0.60612361  0.80946122  1.0
  Au  Au4  1  0.79912095  0.39592423  0.19517188  1.0

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