LaAl3Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070573 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

LaAl3Cu

MP-ID

mp-1070573

Elements

Sites

Density

4.8163

g/cm³

Volume

97.71

Å³

Cell a

6.1329

Cell b

6.1329

Cell c

6.1329

α Angle

139.16

β Angle

139.16

γ Angle

59.14

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
16.62	5.3342	28.4	(1,1,-1)
22.38	3.9721	38.2	(1,0,0)
29.52	3.0263	53.0	(0,0,1)
32.74	2.7352	100.0	(2,1,-1)
33.60	2.6671	7.0	(2,2,-2)
34.06	2.6322	89.1	(1,1,0)
42.23	2.1399	50.9	(1,-1,1)
45.32	2.0009	1.1	(2,2,-1)
45.68	1.9861	9.2	(2,0,0)
47.62	1.9095	37.6	(3,2,-2)
48.31	1.8839	10.2	(1,0,1)
51.39	1.7781	1.6	(3,3,-3)
54.44	1.6854	45.9	(2,1,0)
55.02	1.6691	7.0	(3,1,-1)
60.38	1.5330	16.3	(3,3,-2)
61.26	1.5132	16.5	(0,0,2)
63.95	1.4557	3.3	(1,1,1)
64.95	1.4357	2.8	(4,3,-3)
65.52	1.4248	28.2	(3,2,-1)
66.08	1.4140	2.0	(2,-1,1)
68.63	1.3676	2.6	(4,2,-2)
69.45	1.3534	8.7	(1,-1,2)
70.63	1.3336	4.4	(4,4,-4)
71.22	1.3241	10.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.51986

eV/atom

Energy/atom

-12.67743

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6774

eV/atom

Volume/atom

19.54

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3802

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2587

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.739

Family

Al-based Alloy

Matrix Element

Al · 0.600

Related Tasks

Related computation task IDs (5)

aaacixuj aaadrcby aaaemjjr aaaeuqov aaafsbiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070573

Reference Citation

The crystal structure and related material properties of LaAl3Cu were obtained from the Materials Project database (MP-ID: mp-1070573, 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_LaAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13287621
_cell_length_b   6.13287621
_cell_length_c   6.13287621
_cell_angle_alpha   139.15658361
_cell_angle_beta   139.15658361
_cell_angle_gamma   59.13617398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl3Cu
_chemical_formula_sum   'La1 Al3 Cu1'
_cell_volume   97.70717735
_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
  La  La0  1  0.99719190  0.99719190  -0.00000000  1.0
  Al  Al1  1  0.40288863  0.40288863  -0.00000000  1.0
  Al  Al2  1  0.24654845  0.74654845  0.50000000  1.0
  Al  Al3  1  0.74654845  0.24654845  0.50000000  1.0
  Cu  Cu4  1  0.63082357  0.63082357  0.00000000  1.0

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