Mg14AlFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028219 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14AlFe

MP-ID

mp-1028219

Elements

Sites

Density

2.0941

g/cm³

Volume

335.50

Å³

Cell a

6.2131

Cell b

6.1929

Cell c

10.0575

α Angle

90.00

β Angle

90.00

γ Angle

119.89

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
8.79	10.0575	30.1	(0,0,1)
16.46	5.3866	5.7	(1,0,0)
16.51	5.3690	7.6	(1,-1,0)
17.64	5.0288	3.7	(0,0,2)
18.69	4.7484	7.1	(1,0,1)
18.73	4.7364	4.9	(1,-1,1)
18.73	4.7364	4.9	(0,1,1)
24.21	3.6759	1.9	(1,0,2)
24.25	3.6703	3.4	(1,-1,2)
28.74	3.1066	1.6	(2,-1,0)
30.11	2.9682	2.1	(2,-1,1)
31.43	2.8463	1.4	(1,0,3)
31.46	2.8437	1.7	(1,-1,3)
33.27	2.6933	25.3	(2,0,0)
33.38	2.6845	24.6	(2,-2,0)
33.38	2.6845	24.6	(0,2,0)
33.92	2.6429	1.8	(2,-1,2)
34.58	2.5937	1.5	(2,-2,1)
35.71	2.5144	75.7	(0,0,4)
37.90	2.3742	99.8	(2,0,2)
38.00	2.3682	100.0	(2,-2,2)
38.00	2.3682	100.0	(0,2,2)
39.55	2.2787	2.3	(2,-1,3)
39.58	2.2771	1.5	(1,-1,4)

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Energy Properties

Formation Energy/atom

0.13679

eV/atom

Energy/atom

-2.05335

eV/atom

Energy above Hull

0.1777

eV/atom

Uncorrected Energy

-2.0534

eV/atom

Volume/atom

20.97

Å³

c/a Ratio

1.6188

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0234

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (1)

aaacgnax

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028219

Reference Citation

The crystal structure and related material properties of Mg14AlFe were obtained from the Materials Project database (MP-ID: mp-1028219, 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_Mg14AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21313751
_cell_length_b   6.19291118
_cell_length_c   10.05749697
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.89237521
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14AlFe
_chemical_formula_sum   'Mg14 Al1 Fe1'
_cell_volume   335.50294005
_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  0.17030656  0.33515278  0.62500000  1.0
  Mg  Mg1  1  0.16714189  0.83357044  0.62500000  1.0
  Mg  Mg2  1  0.67478198  0.33561694  0.12500000  1.0
  Mg  Mg3  1  0.66418071  0.33376787  0.62500000  1.0
  Mg  Mg4  1  0.67478198  0.83916404  0.12500000  1.0
  Mg  Mg5  1  0.66418071  0.83041184  0.62500000  1.0
  Mg  Mg6  1  0.32549787  0.15621384  0.35542200  1.0
  Mg  Mg7  1  0.32549787  0.15621384  0.89457800  1.0
  Mg  Mg8  1  0.32549787  0.66928503  0.35542200  1.0
  Mg  Mg9  1  0.32549787  0.66928503  0.89457800  1.0
  Mg  Mg10  1  0.83563068  0.16781584  0.37650891  1.0
  Mg  Mg11  1  0.83563068  0.16781584  0.87349109  1.0
  Mg  Mg12  1  0.84451986  0.67226043  0.36408818  1.0
  Mg  Mg13  1  0.84451986  0.67226043  0.88591182  1.0
  Al  Al14  1  0.15779540  0.32889720  0.12500000  1.0
  Fe  Fe15  1  0.16453821  0.83226861  0.12500000  1.0

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