La2CuIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-862536 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

La2CuIr

MP-ID

mp-862536

Elements

Sites

Density

9.3313

g/cm³

Volume

94.95

Å³

Cell a

5.1208

Cell b

5.1208

Cell c

5.1208

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 10)

2θ	d (Å)	I	hkl
21.25	4.1811	11.6	(1,1,1)
35.05	2.5604	100.0	(2,1,1)
41.35	2.1835	6.5	(2,2,1)
50.40	1.8105	17.8	(2,2,0)
55.29	1.6614	2.9	(3,2,2)
62.87	1.4783	36.3	(3,3,2)
67.17	1.3937	2.3	(3,3,3)
74.05	1.2802	11.2	(4,2,2)
78.07	1.2241	2.3	(4,3,2)
84.64	1.1451	15.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.43945

eV/atom

Energy/atom

-6.14187

eV/atom

Energy above Hull

0.0714

eV/atom

Uncorrected Energy

-6.1419

eV/atom

Volume/atom

23.74

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

Lanthanide

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

0.4149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.344%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4867

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.767

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.461

Family

La-rich Multi-Component

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (5)

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Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862536

Reference Citation

The crystal structure and related material properties of La2CuIr were obtained from the Materials Project database (MP-ID: mp-862536, 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_La2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12081923
_cell_length_b   5.12081923
_cell_length_c   5.12081923
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuIr
_chemical_formula_sum   'La2 Cu1 Ir1'
_cell_volume   94.95182937
_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  0.25000000  0.25000000  0.25000000  1.0
  La  La1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  0.00000000  0.00000000  0.00000000  1.0

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