Mg6FeCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022415 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeCu

MP-ID

mp-1022415

Elements

Sites

Density

2.9303

g/cm³

Volume

300.59

Å³

Cell a

4.7633

Cell b

6.0897

Cell c

10.3627

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
17.11	5.1813	23.6	(0,0,2)
18.63	4.7633	16.1	(1,0,0)
25.40	3.5066	12.7	(1,0,2)
29.33	3.0449	5.4	(0,2,0)
34.16	2.6251	29.9	(0,2,2)
34.62	2.5907	13.9	(0,0,4)
34.97	2.5655	6.7	(1,2,0)
37.77	2.3816	36.4	(2,0,0)
39.18	2.2991	100.0	(1,2,2)
39.60	2.2758	48.8	(1,0,4)
41.74	2.1640	4.8	(2,0,2)
46.00	1.9731	2.0	(0,2,4)
48.53	1.8759	2.5	(2,2,0)
50.04	1.8229	6.4	(1,2,4)
51.83	1.7639	17.1	(2,2,2)
52.17	1.7533	8.1	(2,0,4)
56.69	1.6237	1.7	(1,0,6)
60.85	1.5224	8.3	(0,4,0)
60.98	1.5194	1.6	(2,2,4)
61.75	1.5023	15.5	(0,2,6)
63.71	1.4607	1.2	(0,4,2)
65.11	1.4327	2.0	(1,2,6)
67.01	1.3965	1.4	(1,4,2)
69.14	1.3586	16.7	(3,2,2)

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Energy Properties

Formation Energy/atom

0.18385

eV/atom

Energy/atom

-2.61016

eV/atom

Energy above Hull

0.2208

eV/atom

Uncorrected Energy

-2.6102

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

2.1755

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

4.6306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2410

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgerb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022415

Reference Citation

The crystal structure and related material properties of Mg6FeCu were obtained from the Materials Project database (MP-ID: mp-1022415, 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_Mg6FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76329000
_cell_length_b   6.08972300
_cell_length_c   10.36266000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeCu
_chemical_formula_sum   'Mg12 Fe2 Cu2'
_cell_volume   300.59088762
_cell_formula_units_Z   2
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  0.50000000  0.74886100  0.08364500  1.0
  Mg  Mg1  1  0.50000000  0.25113900  0.08364500  1.0
  Mg  Mg2  1  0.00000000  0.75267100  0.91039700  1.0
  Mg  Mg3  1  0.00000000  0.24732900  0.91039700  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.17410200  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.67272100  1.0
  Mg  Mg6  1  0.50000000  0.24886100  0.58364500  1.0
  Mg  Mg7  1  0.50000000  0.75113900  0.58364500  1.0
  Mg  Mg8  1  0.00000000  0.25267100  0.41039700  1.0
  Mg  Mg9  1  0.00000000  0.74732900  0.41039700  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.67410200  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.17272100  1.0
  Fe  Fe12  1  0.50000000  0.50000000  0.33190000  1.0
  Fe  Fe13  1  0.50000000  0.00000000  0.83190000  1.0
  Cu  Cu14  1  0.50000000  0.50000000  0.83319800  1.0
  Cu  Cu15  1  0.50000000  0.00000000  0.33319800  1.0

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