NbNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201324 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NbNi4Au

MP-ID

mp-3201324

Elements

Sites

Density

11.6354

g/cm³

Volume

74.87

Å³

Cell a

4.7310

Cell b

4.7310

Cell c

4.7310

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
23.02	3.8628	20.4	(1,1,1)
26.65	3.3453	10.4	(1,1,0)
38.04	2.3655	34.9	(2,1,1)
38.04	2.3655	34.9	(1,0,-1)
44.93	2.0173	100.0	(2,2,1)
44.93	2.0173	20.0	(1,1,-1)
47.05	1.9314	16.9	(2,2,2)
47.05	1.9314	5.6	(2,0,0)
60.30	1.5349	1.3	(2,3,2)
60.30	1.5349	3.6	(3,2,2)
62.03	1.4961	2.2	(3,1,2)
62.03	1.4961	2.2	(2,1,-1)
68.73	1.3657	12.3	(3,3,2)
68.73	1.3657	12.3	(3,1,0)
73.56	1.2876	11.2	(3,3,3)
73.56	1.2876	24.6	(3,2,0)
81.36	1.1827	8.6	(2,4,2)
81.36	1.1827	12.8	(4,2,2)
81.36	1.1827	4.3	(2,0,-2)
85.95	1.1309	2.3	(4,3,2)
85.95	1.1309	1.7	(3,-1,1)
87.47	1.1151	1.1	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.21104

eV/atom

Energy/atom

-20.75202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7520

eV/atom

Volume/atom

12.48

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

Ni · 0.667

Element Family

3d-TM

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

0.6427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2816

smaller = more stable mixing

VEC

9.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (1)

aaahadrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201324

Reference Citation

The crystal structure and related material properties of NbNi4Au were obtained from the Materials Project database (MP-ID: mp-3201324, 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_NbNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73096737
_cell_length_b   4.73096775
_cell_length_c   4.73096768
_cell_angle_alpha   59.99999368
_cell_angle_beta   59.99999102
_cell_angle_gamma   59.99999668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi4Au
_chemical_formula_sum   'Nb1 Ni4 Au1'
_cell_volume   74.87465991
_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
  Ni  Ni1  1  0.62511651  0.62511651  0.12464947  1.0
  Ni  Ni2  1  0.62511651  0.12464947  0.62511651  1.0
  Ni  Ni3  1  0.12464947  0.62511651  0.62511651  1.0
  Ni  Ni4  1  0.62511651  0.62511651  0.62511651  1.0
  Au  Au5  1  0.25000000  0.25000000  0.25000000  1.0

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