LiAlCu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-867272 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiAlCu2

MP-ID

mp-867272

Elements

Sites

Density

5.4086

g/cm³

Volume

49.43

Å³

Cell a

4.1196

Cell b

4.1196

Cell c

4.1196

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

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 8)

2θ	d (Å)	I	hkl
26.50	3.3636	4.6	(1,1,1)
30.69	2.9130	53.7	(1,1,0)
43.96	2.0598	100.0	(2,1,1)
52.06	1.7566	1.9	(2,2,1)
54.57	1.6818	12.9	(2,2,2)
63.92	1.4565	15.2	(2,2,0)
72.57	1.3027	15.0	(3,2,1)
80.82	1.1892	29.6	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.22128

eV/atom

Energy/atom

-3.68451

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9212

eV/atom

Volume/atom

12.36

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

87.133

GPa

G_VRH

53.421

GPa

Young's Modulus E

133.068

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.631

Vickers Hardness Est.

8.565

GPa

Ductility

Ductile

Anisotropy

2.284

Lame λ

51.519

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

1.9705

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3757

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2840

Homogeneous Poisson ν

0.2450

Debye Temperature

448.9

Sound Velocity

3,487.3

m/s

Homogeneity

0.2450

Related Tasks

Related computation task IDs (2)

aaaciasq aaaegvnv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867272

Reference Citation

The crystal structure and related material properties of LiAlCu2 were obtained from the Materials Project database (MP-ID: mp-867272, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiAlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11954754
_cell_length_b   4.11954754
_cell_length_c   4.11954754
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlCu2
_chemical_formula_sum   'Li1 Al1 Cu2'
_cell_volume   49.43488849
_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
  Li  Li0  1  0.75000100  0.75000100  0.75000100  1.0
  Al  Al1  1  0.25000100  0.25000100  0.25000100  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link