LuGaCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865806 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LuGaCu2

MP-ID

mp-865806

Elements

Sites

Density

9.6968

g/cm³

Volume

63.67

Å³

Cell a

4.4820

Cell b

4.4820

Cell c

4.4820

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 11)

2θ	d (Å)	I	hkl
24.32	3.6596	16.4	(1,1,1)
28.16	3.1693	10.0	(1,1,0)
40.24	2.2410	100.0	(2,1,1)
47.58	1.9112	8.5	(2,2,1)
49.84	1.8298	3.0	(2,2,2)
58.22	1.5846	16.4	(2,2,0)
64.03	1.4542	3.6	(3,2,2)
65.90	1.4173	4.2	(3,2,1)
73.14	1.2939	32.6	(3,3,2)
78.39	1.2199	2.8	(3,3,3)
86.95	1.1205	10.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.35499

eV/atom

Energy/atom

-4.29203

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-4.2920

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

94.234

GPa

G_VRH

31.195

GPa

Young's Modulus E

84.285

GPa

Poisson Ratio ν

0.351

Pugh Ratio K/G

3.021

Vickers Hardness Est.

1.105

GPa

Ductility

Brittle

Anisotropy

0.119

Lame λ

73.437

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-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

3.5614

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.817%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2624

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.612

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1190

Homogeneous Poisson ν

0.3510

Debye Temperature

295.0

Sound Velocity

2,016.8

m/s

Homogeneity

0.3510

Related Tasks

Related computation task IDs (5)

aaachykq aaadbbzy aaadwjwd aaaethsb aaafxekr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865806

Reference Citation

The crystal structure and related material properties of LuGaCu2 were obtained from the Materials Project database (MP-ID: mp-865806, 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_LuGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48203593
_cell_length_b   4.48203593
_cell_length_c   4.48203593
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuGaCu2
_chemical_formula_sum   'Lu1 Ga1 Cu2'
_cell_volume   63.66650408
_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
  Ga  Ga1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

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