Mg14FeCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027986 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeCu

MP-ID

mp-1027986

Elements

Sites

Density

2.2812

g/cm³

Volume

334.60

Å³

Cell a

6.2697

Cell b

6.3071

Cell c

9.7901

α Angle

90.00

β Angle

90.00

γ Angle

120.20

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
9.03	9.7901	74.0	(0,0,1)
16.36	5.4189	18.6	(1,0,0)
18.12	4.8950	11.9	(0,0,2)
18.72	4.7411	24.1	(1,0,1)
24.51	3.6324	8.3	(1,0,2)
28.30	3.1536	3.7	(1,-2,0)
29.76	3.0017	4.6	(1,-2,1)
32.02	2.7956	4.8	(1,0,3)
32.86	2.7256	51.7	(2,-2,0)
33.06	2.7095	27.0	(2,0,0)
33.81	2.6510	4.1	(1,-2,2)
34.15	2.6258	7.0	(2,-2,1)
34.34	2.6113	3.4	(2,0,1)
36.72	2.4475	67.5	(0,0,4)
37.78	2.3813	100.0	(2,-2,2)
37.78	2.3813	100.0	(0,2,2)
37.96	2.3705	94.7	(2,0,2)
39.75	2.2677	6.0	(1,-2,3)
40.44	2.2306	3.4	(1,0,4)
43.25	2.0919	9.6	(2,-2,3)
43.41	2.0846	4.4	(2,0,3)
44.06	2.0551	1.6	(3,-2,0)
45.08	2.0113	5.9	(3,-2,1)
46.37	1.9580	3.9	(0,0,5)

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Energy Properties

Formation Energy/atom

0.11286

eV/atom

Energy/atom

-2.09938

eV/atom

Energy above Hull

0.1314

eV/atom

Uncorrected Energy

-2.0994

eV/atom

Volume/atom

20.91

Å³

c/a Ratio

1.5615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.735

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027986

Reference Citation

The crystal structure and related material properties of Mg14FeCu were obtained from the Materials Project database (MP-ID: mp-1027986, 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   6.26972321
_cell_length_b   6.30712758
_cell_length_c   9.79006094
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.19755175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeCu
_chemical_formula_sum   'Mg14 Fe1 Cu1'
_cell_volume   334.60161363
_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  0.17217958  0.33608929  0.62500000  1.0
  Mg  Mg1  1  0.17154319  0.83577109  0.62500000  1.0
  Mg  Mg2  1  0.68836309  0.34195090  0.12500000  1.0
  Mg  Mg3  1  0.66409698  0.33218707  0.62500000  1.0
  Mg  Mg4  1  0.68836309  0.84641119  0.12500000  1.0
  Mg  Mg5  1  0.66409698  0.83190891  0.62500000  1.0
  Mg  Mg6  1  0.32018947  0.16212332  0.35160202  1.0
  Mg  Mg7  1  0.32018947  0.16212332  0.89839798  1.0
  Mg  Mg8  1  0.32018947  0.65806715  0.35160202  1.0
  Mg  Mg9  1  0.32018947  0.65806715  0.89839798  1.0
  Mg  Mg10  1  0.84163121  0.17081610  0.37023960  1.0
  Mg  Mg11  1  0.84163121  0.17081610  0.87976040  1.0
  Mg  Mg12  1  0.83831633  0.66915866  0.37027713  1.0
  Mg  Mg13  1  0.83831633  0.66915866  0.87972287  1.0
  Fe  Fe14  1  0.15281645  0.32640773  0.12500000  1.0
  Cu  Cu15  1  0.15788771  0.82894335  0.12500000  1.0

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