CeAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079868 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

CeAlCu

MP-ID

mp-1079868

Elements

Sites

Density

6.2861

g/cm³

Volume

182.78

Å³

Cell a

7.1657

Cell b

7.1664

Cell c

4.1099

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

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
14.27	6.2063	11.2	(0,1,-1,0)
14.27	6.2059	11.2	(1,-1,0,0)
14.27	6.2058	11.2	(1,0,-1,0)
21.62	4.1099	60.2	(0,0,0,1)
24.85	3.5832	23.3	(1,-2,1,0)
24.85	3.5831	23.3	(1,1,-2,0)
24.85	3.5829	23.3	(2,-1,-1,0)
28.77	3.1032	32.8	(0,2,-2,0)
28.77	3.1030	32.8	(2,-2,0,0)
28.77	3.1029	32.8	(2,0,-2,0)
33.17	2.7008	75.8	(1,-2,1,1)
33.17	2.7008	75.8	(1,1,-2,1)
33.17	2.7007	75.7	(2,-1,-1,1)
36.27	2.4765	99.9	(0,2,-2,1)
36.28	2.4764	100.0	(2,-2,0,1)
36.28	2.4764	100.0	(2,0,-2,1)
38.37	2.3458	13.8	(1,-3,2,0)
38.37	2.3457	13.8	(1,2,-3,0)
38.37	2.3457	13.8	(2,-3,1,0)
38.37	2.3457	13.8	(2,1,-3,0)
38.38	2.3456	13.8	(3,-2,-1,0)
38.38	2.3455	13.8	(3,-1,-2,0)
43.76	2.0688	12.8	(0,3,-3,0)
43.76	2.0686	12.8	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.36230

eV/atom

Energy/atom

-16.50214

eV/atom

Energy above Hull

0.0025

eV/atom

Uncorrected Energy

-16.5021

eV/atom

Volume/atom

20.31

Å³

c/a Ratio

0.5736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0190

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.016520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 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

0.3773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3219

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.333

Related Tasks

Related computation task IDs (5)

aaadncrv aaadsbhx aaaelsld aaaeucmd aaafcpkq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079868

Reference Citation

The crystal structure and related material properties of CeAlCu were obtained from the Materials Project database (MP-ID: mp-1079868, 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_CeAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16573773
_cell_length_b   7.16635197
_cell_length_c   4.10989494
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99842467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAlCu
_chemical_formula_sum   'Ce3 Al3 Cu3'
_cell_volume   182.77941739
_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
  Ce  Ce0  1  0.42478615  0.42474623  0.50000000  1.0
  Ce  Ce1  1  0.57519773  -0.00002421  0.50000000  1.0
  Ce  Ce2  1  0.00002798  0.57527081  0.50000000  1.0
  Al  Al3  1  0.77358381  0.77361638  0.00000000  1.0
  Al  Al4  1  0.22639359  0.00002135  0.00000000  1.0
  Al  Al5  1  -0.00001324  0.22643123  -0.00000000  1.0
  Cu  Cu6  1  0.66672500  0.33333442  -0.00000000  1.0
  Cu  Cu7  1  0.33330277  0.66665157  -0.00000000  1.0
  Cu  Cu8  1  -0.00000278  -0.00004677  0.50000000  1.0

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