ZrNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203016 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrNi4Au

MP-ID

mp-3203016

Elements

Sites

Density

11.1746

g/cm³

Volume

77.71

Å³

Cell a

4.7900

Cell b

4.7900

Cell c

4.7900

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 23)

2θ	d (Å)	I	hkl
22.74	3.9110	23.1	(1,1,1)
26.31	3.3870	3.9	(1,1,0)
26.31	3.3870	7.7	(1,0,1)
37.55	2.3950	12.8	(2,1,1)
37.55	2.3950	63.9	(1,2,1)
44.35	2.0425	33.3	(2,2,1)
44.35	2.0425	100.0	(2,1,2)
46.44	1.9555	6.4	(2,2,2)
46.44	1.9555	19.1	(2,0,0)
59.48	1.5541	2.9	(3,2,2)
59.48	1.5541	2.9	(2,-1,0)
61.19	1.5147	4.5	(3,1,2)
67.77	1.3828	2.3	(3,3,2)
67.77	1.3828	20.4	(3,1,0)
67.77	1.3828	4.5	(1,0,3)
72.51	1.3037	14.9	(3,3,1)
72.51	1.3037	24.8	(0,3,0)
80.15	1.1975	9.5	(4,2,2)
80.15	1.1975	19.0	(2,0,-2)
84.64	1.1450	2.0	(4,3,2)
84.64	1.1450	3.3	(3,-1,1)
86.13	1.1290	1.1	(4,3,3)
86.13	1.1290	1.7	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.43179

eV/atom

Energy/atom

-20.64206

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6421

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008990

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

0.3898

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3495

smaller = more stable mixing

VEC

9.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

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)

aaahagey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203016

Reference Citation

The crystal structure and related material properties of ZrNi4Au were obtained from the Materials Project database (MP-ID: mp-3203016, 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_ZrNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78999015
_cell_length_b   4.78999007
_cell_length_c   4.78998956
_cell_angle_alpha   59.99999686
_cell_angle_beta   59.99999744
_cell_angle_gamma   59.99999389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi4Au
_chemical_formula_sum   'Zr1 Ni4 Au1'
_cell_volume   77.71212134
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.37550890  0.87347330  0.37550890  1.0
  Ni  Ni2  1  0.37550890  0.37550890  0.87347330  1.0
  Ni  Ni3  1  0.87347330  0.37550890  0.37550890  1.0
  Ni  Ni4  1  0.37550890  0.37550890  0.37550890  1.0
  Au  Au5  1  0.75000000  0.75000000  0.75000000  1.0

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