Ce2MgAl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-984682 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ce2MgAl

MP-ID

mp-984682

Elements

Sites

Density

5.2444

g/cm³

Volume

104.97

Å³

Cell a

5.2949

Cell b

5.2949

Cell c

5.2949

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
23.76	3.7441	56.8	(1,1,0)
33.86	2.6475	100.0	(2,1,1)
41.79	2.1617	17.3	(2,2,2)
48.64	1.8720	17.9	(2,2,0)
54.83	1.6744	23.6	(3,2,1)
60.58	1.5285	36.9	(3,3,2)
71.24	1.3237	11.3	(4,2,2)
76.30	1.2480	11.1	(4,3,3)
81.25	1.1840	15.8	(4,3,1)
86.14	1.1289	6.7	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.08499

eV/atom

Energy/atom

-4.39747

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-4.3975

eV/atom

Volume/atom

26.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8367

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 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

0.3027

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2004

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.449

Family

Ce-rich Multi-Component

Matrix Element

Ce · 0.500

Related Tasks

Related computation task IDs (2)

aaacfoai aaaddppw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984682

Reference Citation

The crystal structure and related material properties of Ce2MgAl were obtained from the Materials Project database (MP-ID: mp-984682, 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

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Raw CIF Data

# generated using pymatgen
data_Ce2MgAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29492730
_cell_length_b   5.29492730
_cell_length_c   5.29492730
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2MgAl
_chemical_formula_sum   'Ce2 Mg1 Al1'
_cell_volume   104.96995402
_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  0.25000000  0.25000000  0.25000000  1.0
  Ce  Ce1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0

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