Mg14FeCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027869 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeCu

MP-ID

mp-1027869

Elements

Sites

Density

2.2966

g/cm³

Volume

332.36

Å³

Cell a

6.2546

Cell b

6.2546

Cell c

9.8103

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
16.36	5.4166	16.8	(1,0,-1,0)
18.08	4.9051	3.6	(0,0,0,2)
24.48	3.6359	8.3	(1,0,-1,2)
28.54	3.1273	3.7	(2,-1,-1,0)
33.08	2.7083	26.2	(2,0,-2,0)
34.00	2.6370	4.4	(2,-1,-1,2)
36.64	2.4526	24.5	(0,0,0,4)
37.95	2.3709	100.0	(2,0,-2,2)
40.37	2.2342	3.4	(1,0,-1,4)
44.24	2.0473	1.3	(3,-1,-2,0)
47.09	1.9299	1.8	(2,-1,-1,4)
48.16	1.8893	4.9	(3,-1,-2,2)
50.18	1.8179	10.2	(2,0,-2,4)
50.18	1.8179	5.1	(0,2,-2,4)
54.13	1.6944	1.3	(3,0,-3,2)
59.08	1.5636	16.7	(4,-2,-2,0)
66.84	1.3997	11.5	(2,0,-2,6)
66.84	1.3997	5.7	(0,2,-2,6)
69.40	1.3542	1.8	(4,0,-4,0)
71.56	1.3185	18.1	(4,-2,-2,4)
72.40	1.3053	8.7	(4,0,-4,2)
72.40	1.3053	4.4	(0,4,-4,2)
74.23	1.2776	1.2	(3,-1,-2,6)
77.90	1.2263	2.4	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.11491

eV/atom

Energy/atom

-2.09733

eV/atom

Energy above Hull

0.1334

eV/atom

Uncorrected Energy

-2.0973

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

1.5685

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7488

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008270

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

3.4927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1840

smaller = more stable mixing

VEC

2.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmnl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027869

Reference Citation

The crystal structure and related material properties of Mg14FeCu were obtained from the Materials Project database (MP-ID: mp-1027869, 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_Mg14FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25456679
_cell_length_b   6.25456630
_cell_length_c   9.81025013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeCu
_chemical_formula_sum   'Mg14 Fe1 Cu1'
_cell_volume   332.35723444
_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  0.16712849  0.83356375  0.12500000  1.0
  Mg  Mg1  1  0.16459728  0.83229814  0.62500000  1.0
  Mg  Mg2  1  0.66643625  0.33287151  0.12500000  1.0
  Mg  Mg3  1  0.66770186  0.33540272  0.62500000  1.0
  Mg  Mg4  1  0.66643625  0.83356375  0.12500000  1.0
  Mg  Mg5  1  0.66770186  0.83229814  0.62500000  1.0
  Mg  Mg6  1  0.32544299  0.17455701  0.37439173  1.0
  Mg  Mg7  1  0.32544299  0.17455701  0.87560827  1.0
  Mg  Mg8  1  0.32544299  0.65088699  0.37439173  1.0
  Mg  Mg9  1  0.32544299  0.65088699  0.87560827  1.0
  Mg  Mg10  1  0.84911301  0.17455701  0.37439173  1.0
  Mg  Mg11  1  0.84911301  0.17455701  0.87560827  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37458222  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87541778  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.62500000  1.0

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