Mg14AlFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028207 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14AlFe

MP-ID

mp-1028207

Elements

Sites

Density

2.0994

g/cm³

Volume

334.66

Å³

Cell a

6.2620

Cell b

6.2620

Cell c

9.8548

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
8.97	9.8548	5.8	(0,0,0,1)
16.35	5.4230	6.1	(1,0,-1,0)
18.00	4.9274	1.0	(0,0,0,2)
18.68	4.7512	5.0	(1,0,-1,1)
24.41	3.6469	1.5	(1,0,-1,2)
29.94	2.9840	1.0	(2,-1,-1,1)
33.04	2.7115	25.1	(2,0,-2,0)
36.47	2.4637	24.5	(0,0,0,4)
37.87	2.3756	100.0	(2,0,-2,2)
40.20	2.2431	1.1	(1,0,-1,4)
43.27	2.0911	1.2	(2,0,-2,3)
48.08	1.8925	1.4	(2,1,-3,2)
50.02	1.8234	9.7	(2,0,-2,4)
50.02	1.8234	4.9	(0,2,-2,4)
59.00	1.5655	5.6	(4,-2,-2,0)
59.00	1.5655	11.3	(2,2,-4,0)
66.56	1.4048	11.1	(2,0,-2,6)
66.56	1.4048	5.6	(0,2,-2,6)
69.31	1.3558	2.6	(4,0,-4,0)
71.39	1.3213	6.0	(4,-2,-2,4)
71.39	1.3213	12.0	(2,2,-4,4)
72.28	1.3072	8.7	(4,0,-4,2)
72.28	1.3072	4.4	(0,4,-4,2)
77.48	1.2319	2.2	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.13301

eV/atom

Energy/atom

-2.05713

eV/atom

Energy above Hull

0.1739

eV/atom

Uncorrected Energy

-2.0571

eV/atom

Volume/atom

20.92

Å³

c/a Ratio

1.5738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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

6.1908

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1411

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.707

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028207

Reference Citation

The crystal structure and related material properties of Mg14AlFe were obtained from the Materials Project database (MP-ID: mp-1028207, 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_Mg14AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26196767
_cell_length_b   6.26196717
_cell_length_c   9.85483034
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14AlFe
_chemical_formula_sum   'Mg14 Al1 Fe1'
_cell_volume   334.65813008
_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  0.16809620  0.83404760  0.12500000  1.0
  Mg  Mg1  1  0.16475098  0.83237499  0.62500000  1.0
  Mg  Mg2  1  0.66595240  0.33190380  0.12500000  1.0
  Mg  Mg3  1  0.66762501  0.33524902  0.62500000  1.0
  Mg  Mg4  1  0.66595240  0.83404760  0.12500000  1.0
  Mg  Mg5  1  0.66762501  0.83237499  0.62500000  1.0
  Mg  Mg6  1  0.32427707  0.17572293  0.38517971  1.0
  Mg  Mg7  1  0.32427707  0.17572293  0.86482029  1.0
  Mg  Mg8  1  0.32427707  0.64855514  0.38517971  1.0
  Mg  Mg9  1  0.32427707  0.64855514  0.86482029  1.0
  Mg  Mg10  1  0.85144486  0.17572293  0.38517971  1.0
  Mg  Mg11  1  0.85144486  0.17572293  0.86482029  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37275454  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87724546  1.0
  Al  Al14  1  0.16666700  0.33333300  0.12500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.62500000  1.0

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