LuAlAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087480 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuAlAu

MP-ID

mp-1087480

Elements

Sites

Density

11.2045

g/cm³

Volume

177.36

Å³

Cell a

7.0926

Cell b

7.0926

Cell c

4.0711

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
14.42	6.1424	2.3	(1,0,-1,0)
14.42	6.1424	4.6	(1,-1,0,0)
21.83	4.0711	6.0	(0,0,0,1)
25.11	3.5463	45.6	(2,-1,-1,0)
26.26	3.3934	23.4	(1,0,-1,1)
29.08	3.0712	10.2	(2,0,-2,0)
29.08	3.0712	5.1	(0,2,-2,0)
33.51	2.6741	64.8	(2,-1,-1,1)
36.65	2.4518	100.0	(2,0,-2,1)
38.79	2.3216	9.2	(3,-1,-2,0)
38.79	2.3216	4.6	(2,-3,1,0)
44.24	2.0475	10.9	(3,0,-3,0)
44.24	2.0475	21.9	(3,-3,0,0)
44.51	2.0356	23.9	(0,0,0,2)
44.95	2.0167	27.3	(3,-1,-2,1)
44.95	2.0167	5.5	(1,-3,2,1)
51.54	1.7732	9.6	(4,-2,-2,0)
51.54	1.7732	4.8	(2,-4,2,0)
51.78	1.7654	8.9	(2,-1,-1,2)
51.78	1.7654	4.5	(1,-2,1,2)
53.81	1.7036	5.9	(4,-1,-3,0)
53.81	1.7036	5.9	(3,-4,1,0)
54.05	1.6967	3.7	(2,0,-2,2)
54.05	1.6967	1.9	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.88987

eV/atom

Energy/atom

-32.68885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6889

eV/atom

Volume/atom

19.71

Å³

c/a Ratio

0.5740

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

Lu · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0265

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.646%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5368

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadnehh aaadsoeg aaaemfcu aaaetzxy aaafxdad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087480

Reference Citation

The crystal structure and related material properties of LuAlAu were obtained from the Materials Project database (MP-ID: mp-1087480, 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_LuAlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09261601
_cell_length_b   7.09261462
_cell_length_c   4.07113303
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999988
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAlAu
_chemical_formula_sum   'Lu3 Al3 Au3'
_cell_volume   177.36124849
_cell_formula_units_Z   3
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  0.41458892  0.41458892  0.50000000  1.0
  Lu  Lu1  1  0.58541108  -0.00000000  0.50000000  1.0
  Lu  Lu2  1  0.00000000  0.58541108  0.50000000  1.0
  Al  Al3  1  0.75882990  0.75882990  -0.00000000  1.0
  Al  Al4  1  0.24117010  -0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.24117010  0.00000000  1.0
  Au  Au6  1  0.66666700  0.33333300  -0.00000000  1.0
  Au  Au7  1  0.33333300  0.66666700  -0.00000000  1.0
  Au  Au8  1  -0.00000000  0.00000000  0.50000000  1.0

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