CeAl3Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069443 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

CeAl3Cu

MP-ID

mp-1069443

Elements

Sites

Density

4.9804

g/cm³

Volume

94.89

Å³

Cell a

6.0949

Cell b

6.0949

Cell c

6.0949

α Angle

139.42

β Angle

139.42

γ Angle

58.73

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
16.69	5.3118	29.9	(1,1,-1)
22.64	3.9272	39.8	(1,0,0)
29.90	2.9887	53.1	(0,0,1)
33.00	2.7144	100.0	(2,1,-1)
33.75	2.6559	7.5	(2,2,-2)
34.43	2.6047	90.1	(1,1,0)
42.79	2.1133	50.3	(1,-1,1)
45.70	1.9853	1.3	(2,2,-1)
46.23	1.9636	9.5	(2,0,0)
47.92	1.8984	37.9	(3,2,-2)
48.94	1.8610	10.6	(1,0,1)
51.62	1.7706	1.8	(3,3,-3)
55.07	1.6675	45.3	(2,1,0)
55.57	1.6537	7.4	(3,1,-1)
60.81	1.5233	16.4	(3,3,-2)
62.11	1.4944	16.2	(0,0,2)
64.81	1.4385	3.4	(1,1,1)
65.33	1.4284	3.1	(4,3,-3)
66.17	1.4122	28.2	(3,2,-1)
67.01	1.3967	2.1	(2,-1,1)
69.22	1.3572	2.8	(4,2,-2)
70.45	1.3366	8.6	(1,-1,2)
70.98	1.3280	4.3	(4,4,-4)
72.16	1.3091	9.9	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.49259

eV/atom

Energy/atom

-12.86934

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8693

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9327

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009830

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

0.3713

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2515

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)

aaaciwdd aaadswkz aaaemtjf aaaeumhe aaafwxts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069443

Reference Citation

The crystal structure and related material properties of CeAl3Cu were obtained from the Materials Project database (MP-ID: mp-1069443, 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_CeAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09487078
_cell_length_b   6.09487078
_cell_length_c   6.09487078
_cell_angle_alpha   139.42411823
_cell_angle_beta   139.42411823
_cell_angle_gamma   58.72874578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeAl3Cu
_chemical_formula_sum   'Ce1 Al3 Cu1'
_cell_volume   94.89291736
_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
  Ce  Ce0  1  0.98403421  0.98403421  -0.00000000  1.0
  Al  Al1  1  0.39268783  0.39268783  -0.00000000  1.0
  Al  Al2  1  0.23473363  0.73473363  0.50000000  1.0
  Al  Al3  1  0.73473363  0.23473363  0.50000000  1.0
  Cu  Cu4  1  0.61810068  0.61810068  0.00000000  1.0

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