LuNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072381 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

LuNi4Au

MP-ID

mp-1072381

Elements

Sites

Density

12.1739

g/cm³

Volume

82.76

Å³

Cell a

4.8915

Cell b

4.8915

Cell c

4.8915

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 11)

2θ	d (Å)	I	hkl
22.26	3.9939	20.5	(1,1,1)
36.75	2.4457	71.1	(2,1,1)
43.38	2.0857	100.0	(2,2,1)
45.42	1.9969	12.6	(2,2,2)
52.95	1.7294	1.3	(2,2,0)
58.13	1.5870	5.4	(3,2,2)
66.18	1.4120	26.0	(2,-1,-1)
70.77	1.3313	30.4	(3,3,3)
78.16	1.2229	22.0	(4,2,2)
82.49	1.1693	4.6	(4,3,2)
89.63	1.0938	12.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.41894

eV/atom

Energy/atom

-5.57162

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.5716

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1664

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002010

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

3.4399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3666

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjasj aaadsudi aaaecoxj aaaeupsd aaafcavy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072381

Reference Citation

The crystal structure and related material properties of LuNi4Au were obtained from the Materials Project database (MP-ID: mp-1072381, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LuNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89145217
_cell_length_b   4.89145217
_cell_length_c   4.89145217
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuNi4Au
_chemical_formula_sum   'Lu1 Ni4 Au1'
_cell_volume   82.75579900
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.62472600  0.62472600  0.12582100  1.0
  Ni  Ni2  1  0.62472600  0.12582100  0.62472600  1.0
  Ni  Ni3  1  0.12582100  0.62472600  0.62472600  1.0
  Ni  Ni4  1  0.62472600  0.62472600  0.62472600  1.0
  Au  Au5  1  0.25000000  0.25000000  0.25000000  1.0

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