CeMg2Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30504 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeMg2Cu

MP-ID

mp-30504

Elements

Sites

Density

4.8926

g/cm³

Volume

85.62

Å³

Cell a

4.9473

Cell b

4.9473

Cell c

4.9473

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 14)

2θ	d (Å)	I	hkl
22.00	4.0394	17.3	(1,1,1)
25.46	3.4982	45.9	(1,1,0)
36.32	2.4736	100.0	(2,1,1)
42.87	2.1095	9.2	(2,2,1)
44.88	2.0197	13.3	(2,2,2)
52.30	1.7491	17.1	(2,2,0)
57.41	1.6051	4.1	(3,2,2)
59.05	1.5645	17.4	(3,2,1)
65.34	1.4282	34.2	(3,3,2)
69.86	1.3465	3.2	(3,3,3)
77.12	1.2368	10.4	(4,2,2)
81.37	1.1826	3.3	(4,3,2)
82.77	1.1661	8.2	(4,3,3)
88.35	1.1062	14.8	(4,3,1)

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Energy Properties

Formation Energy/atom

0.14869

eV/atom

Energy/atom

-12.35782

eV/atom

Energy above Hull

0.2256

eV/atom

Uncorrected Energy

-3.1717

eV/atom

Volume/atom

21.41

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9489

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

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

0.4990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2933

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (5)

aaadmpjq aaadrmrj aaaeumic aaafaomq aaafdgvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30504

Reference Citation

The crystal structure and related material properties of CeMg2Cu were obtained from the Materials Project database (MP-ID: mp-30504, 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_CeMg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94726552
_cell_length_b   4.94726552
_cell_length_c   4.94726552
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2Cu
_chemical_formula_sum   'Ce1 Mg2 Cu1'
_cell_volume   85.62107217
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.75000000  0.75000000  0.75000000  1.0
  Mg  Mg2  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0

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