LuInAu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30393 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LuInAu2

MP-ID

mp-30393

Elements

Sites

Density

14.0863

g/cm³

Volume

80.60

Å³

Cell a

4.8486

Cell b

4.8486

Cell c

4.8486

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
22.46	3.9589	1.5	(1,0,0)
25.99	3.4285	2.8	(1,1,0)
37.08	2.4243	100.0	(2,1,1)
53.45	1.7142	17.6	(2,2,0)
60.37	1.5333	1.1	(3,1,2)
66.84	1.3997	24.0	(3,1,0)
66.84	1.3997	12.0	(3,0,1)
78.99	1.2122	5.7	(2,2,4)
78.99	1.2122	5.7	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.76054

eV/atom

Energy/atom

-41.21763

eV/atom

Energy above Hull

0.0139

eV/atom

Uncorrected Energy

-41.2176

eV/atom

Volume/atom

20.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.7534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5386

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (5)

aaadmitj aaadtacy aaaegqhs aaaeusuz aaafwxvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30393

Reference Citation

The crystal structure and related material properties of LuInAu2 were obtained from the Materials Project database (MP-ID: mp-30393, 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_LuInAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84858252
_cell_length_b   4.84858249
_cell_length_c   4.84858311
_cell_angle_alpha   60.00000271
_cell_angle_beta   60.00000301
_cell_angle_gamma   60.00000175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuInAu2
_chemical_formula_sum   'Lu1 In1 Au2'
_cell_volume   80.59896253
_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  0.50000000  0.50000000  0.50000000  1.0
  In  In1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au2  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au3  1  0.25000000  0.25000000  0.25000000  1.0

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