Mg14AlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028253 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14AlCu

MP-ID

mp-1028253

Elements

Sites

Density

2.0850

g/cm³

Volume

343.09

Å³

Cell a

6.2220

Cell b

6.2375

Cell c

10.2165

α Angle

90.00

β Angle

90.00

γ Angle

120.08

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.66	10.2165	36.2	(0,0,1)
16.42	5.3973	9.0	(1,-1,0)
16.46	5.3840	7.3	(1,0,0)
17.36	5.1082	5.1	(0,0,2)
18.59	4.7723	13.6	(1,-1,1)
18.63	4.7631	9.1	(1,0,1)
23.99	3.7101	6.9	(1,-1,2)
24.01	3.7057	3.1	(1,0,2)
28.62	3.1187	1.4	(1,-2,0)
28.70	3.1110	2.4	(2,-1,0)
29.96	2.9828	1.8	(1,-2,1)
30.03	2.9761	3.9	(2,-1,1)
31.05	2.8801	3.4	(1,-1,3)
31.07	2.8781	1.8	(1,0,3)
33.20	2.6987	49.6	(2,-2,0)
33.28	2.6920	24.4	(2,0,0)
33.67	2.6618	1.6	(1,-2,2)
33.73	2.6570	1.5	(2,-1,2)
33.73	2.6570	1.5	(1,1,2)
34.37	2.6092	2.7	(2,-2,1)
34.45	2.6031	1.3	(2,0,1)
35.14	2.5541	78.7	(0,0,4)
37.70	2.3861	100.0	(2,-2,2)
37.70	2.3861	100.0	(0,2,2)

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Energy Properties

Formation Energy/atom

0.04217

eV/atom

Energy/atom

-1.87479

eV/atom

Energy above Hull

0.0762

eV/atom

Uncorrected Energy

-1.8748

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

1.6420

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.0420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1558

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.516

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.812

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgncf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028253

Reference Citation

The crystal structure and related material properties of Mg14AlCu were obtained from the Materials Project database (MP-ID: mp-1028253, 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_Mg14AlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22203846
_cell_length_b   6.23744684
_cell_length_c   10.21644909
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.08195833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14AlCu
_chemical_formula_sum   'Mg14 Al1 Cu1'
_cell_volume   343.09223823
_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
  Mg  Mg0  1  0.16869662  0.33434781  0.62500000  1.0
  Mg  Mg1  1  0.16783620  0.83391760  0.62500000  1.0
  Mg  Mg2  1  0.67284555  0.33644851  0.12500000  1.0
  Mg  Mg3  1  0.66590526  0.33340875  0.62500000  1.0
  Mg  Mg4  1  0.67284555  0.83639604  0.12500000  1.0
  Mg  Mg5  1  0.66590526  0.83249552  0.62500000  1.0
  Mg  Mg6  1  0.32614560  0.16135843  0.35875019  1.0
  Mg  Mg7  1  0.32614560  0.16135843  0.89124981  1.0
  Mg  Mg8  1  0.32614560  0.66478817  0.35875019  1.0
  Mg  Mg9  1  0.32614560  0.66478817  0.89124981  1.0
  Mg  Mg10  1  0.83831733  0.16915916  0.37155075  1.0
  Mg  Mg11  1  0.83831733  0.16915916  0.87844925  1.0
  Mg  Mg12  1  0.84126336  0.67063218  0.36625024  1.0
  Mg  Mg13  1  0.84126336  0.67063218  0.88374976  1.0
  Al  Al14  1  0.16017868  0.33008884  0.12500000  1.0
  Cu  Cu15  1  0.16204311  0.83102106  0.12500000  1.0

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