Ce3Mn(Al3Cu)8

High-Entropy Materials HEA

MP-ID: mp-669550 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ce3Mn(Al3Cu)8

MP-ID

mp-669550

Elements

Sites

Density

4.4923

g/cm³

Volume

602.97

Å³

Cell a

8.4482

Cell b

8.4482

Cell c

8.4482

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
10.47	8.4482	48.1	(1,0,0)
14.83	5.9738	1.3	(1,1,0)
18.19	4.8776	28.2	(1,1,1)
21.03	4.2241	5.5	(2,0,0)
25.83	3.4490	3.5	(2,1,1)
29.91	2.9869	19.3	(2,2,0)
31.78	2.8161	5.7	(3,0,0)
33.54	2.6716	40.0	(3,1,0)
35.23	2.5472	100.0	(3,1,1)
36.86	2.4388	38.2	(2,2,2)
38.42	2.3431	23.4	(3,2,0)
42.82	2.1121	3.3	(4,0,0)
44.20	2.0490	18.3	(3,2,2)
45.55	1.9913	23.1	(4,1,1)
46.88	1.9382	3.1	(3,3,1)
48.17	1.8891	15.2	(4,2,0)
49.44	1.8436	17.2	(4,2,1)
50.68	1.8012	2.0	(3,3,2)
53.11	1.7245	10.5	(4,2,2)
54.29	1.6896	11.0	(4,3,0)
56.61	1.6259	15.4	(3,3,3)
62.16	1.4935	16.1	(4,4,0)
63.23	1.4706	3.3	(4,4,1)
64.29	1.4489	9.8	(5,3,0)

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Energy Properties

Formation Energy/atom

-0.17724

eV/atom

Energy/atom

-4.33447

eV/atom

Energy above Hull

0.1222

eV/atom

Uncorrected Energy

-4.3345

eV/atom

Volume/atom

16.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7232

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.6634

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1957

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.051

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadcjiz aaaduwud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669550

Reference Citation

The crystal structure and related material properties of Ce3Mn(Al3Cu)8 were obtained from the Materials Project database (MP-ID: mp-669550, 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_Ce3Mn(Al3Cu)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44820800
_cell_length_b   8.44820800
_cell_length_c   8.44820800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3Mn(Al3Cu)8
_chemical_formula_sum   'Ce3 Mn1 Al24 Cu8'
_cell_volume   602.96734656
_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  0.50000000  0.50000000  0.00000000  1.0
  Ce  Ce1  1  0.00000000  0.50000000  0.50000000  1.0
  Ce  Ce2  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al4  1  0.50000000  0.83632800  0.83632800  1.0
  Al  Al5  1  0.77112500  0.77112500  0.00000000  1.0
  Al  Al6  1  0.16367200  0.83632800  0.50000000  1.0
  Al  Al7  1  0.16367200  0.16367200  0.50000000  1.0
  Al  Al8  1  0.83632800  0.16367200  0.50000000  1.0
  Al  Al9  1  0.50000000  0.83632800  0.16367200  1.0
  Al  Al10  1  0.16367200  0.50000000  0.16367200  1.0
  Al  Al11  1  0.16367200  0.50000000  0.83632800  1.0
  Al  Al12  1  0.22887500  0.77112500  0.00000000  1.0
  Al  Al13  1  0.83632800  0.83632800  0.50000000  1.0
  Al  Al14  1  0.77112500  0.00000000  0.22887500  1.0
  Al  Al15  1  0.50000000  0.16367200  0.16367200  1.0
  Al  Al16  1  0.00000000  0.77112500  0.77112500  1.0
  Al  Al17  1  0.83632800  0.50000000  0.83632800  1.0
  Al  Al18  1  0.00000000  0.22887500  0.22887500  1.0
  Al  Al19  1  0.00000000  0.22887500  0.77112500  1.0
  Al  Al20  1  0.50000000  0.16367200  0.83632800  1.0
  Al  Al21  1  0.22887500  0.00000000  0.22887500  1.0
  Al  Al22  1  0.77112500  0.00000000  0.77112500  1.0
  Al  Al23  1  0.00000000  0.77112500  0.22887500  1.0
  Al  Al24  1  0.77112500  0.22887500  0.00000000  1.0
  Al  Al25  1  0.83632800  0.50000000  0.16367200  1.0
  Al  Al26  1  0.22887500  0.22887500  0.00000000  1.0
  Al  Al27  1  0.22887500  0.00000000  0.77112500  1.0
  Cu  Cu28  1  0.34541500  0.34541500  0.34541500  1.0
  Cu  Cu29  1  0.34541500  0.65458500  0.34541500  1.0
  Cu  Cu30  1  0.65458500  0.65458500  0.34541500  1.0
  Cu  Cu31  1  0.34541500  0.34541500  0.65458500  1.0
  Cu  Cu32  1  0.34541500  0.65458500  0.65458500  1.0
  Cu  Cu33  1  0.65458500  0.34541500  0.34541500  1.0
  Cu  Cu34  1  0.65458500  0.65458500  0.65458500  1.0
  Cu  Cu35  1  0.65458500  0.34541500  0.65458500  1.0

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