MgAl2Cu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3034 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MgAl2Cu

MP-ID

mp-3034

Elements

Sites

Density

3.6411

g/cm³

Volume

129.35

Å³

Cell a

3.9832

Cell b

5.0186

Cell c

7.0495

α Angle

90.00

β Angle

90.00

γ Angle

113.38

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
19.27	4.6065	71.4	(0,1,0)
23.06	3.8562	15.7	(0,1,1)
25.27	3.5248	28.3	(0,0,2)
27.48	3.2456	60.1	(1,0,1)
31.97	2.7993	14.2	(0,1,2)
35.37	2.5376	63.4	(1,0,2)
36.96	2.4321	3.4	(1,1,0)
39.18	2.2991	100.0	(1,1,1)
41.23	2.1894	36.3	(0,2,1)
43.22	2.0932	6.8	(0,1,3)
45.30	2.0018	35.4	(1,1,2)
45.55	1.9916	44.0	(2,-1,0)
45.91	1.9768	69.8	(1,0,3)
47.14	1.9281	25.8	(0,2,2)
49.89	1.8281	11.0	(2,0,0)
51.66	1.7695	3.3	(2,0,1)
51.88	1.7624	14.3	(0,0,4)
52.80	1.7339	7.1	(2,-1,2)
54.28	1.6899	18.9	(1,1,3)
54.90	1.6723	5.9	(1,2,0)
55.85	1.6460	4.9	(0,1,4)
55.90	1.6449	5.1	(0,2,3)
56.56	1.6272	5.2	(1,2,1)
56.73	1.6228	5.0	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.17486

eV/atom

Energy/atom

-3.48007

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3145

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

1.7698

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

76.205

GPa

G_VRH

48.745

GPa

Young's Modulus E

120.535

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.563

Vickers Hardness Est.

8.519

GPa

Ductility

Ductile

Anisotropy

0.459

Lame λ

43.708

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

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

1.4940

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2086

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Al-based Alloy

Matrix Element

Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4590

Homogeneous Poisson ν

0.2360

Debye Temperature

477.4

Sound Velocity

4,055.7

m/s

Homogeneity

0.2360

Related Tasks

Related computation task IDs (3)

aaacayjo aaadsmre aaaemkte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3034

Reference Citation

The crystal structure and related material properties of MgAl2Cu were obtained from the Materials Project database (MP-ID: mp-3034, 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_MgAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98317563
_cell_length_b   5.01862835
_cell_length_c   7.04954201
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.38072162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Cu
_chemical_formula_sum   'Mg2 Al4 Cu2'
_cell_volume   129.34962772
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.06450079  0.12899957  0.75000000  1.0
  Mg  Mg1  1  0.93549921  0.87100043  0.25000000  1.0
  Al  Al2  1  0.35420859  0.70841618  0.94433291  1.0
  Al  Al3  1  0.35420859  0.70841618  0.55566709  1.0
  Al  Al4  1  0.64579141  0.29158382  0.05566709  1.0
  Al  Al5  1  0.64579141  0.29158382  0.44433291  1.0
  Cu  Cu6  1  0.78000525  0.56000849  0.75000000  1.0
  Cu  Cu7  1  0.21999475  0.43999151  0.25000000  1.0

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