MgFe4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043062 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

MgFe4(CuO4)3

MP-ID

mp-1043062

Elements

Sites

Density

5.1682

g/cm³

Volume

202.52

Å³

Cell a

6.4140

Cell b

6.3888

Cell c

6.4149

α Angle

109.38

β Angle

109.58

γ Angle

109.39

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
16.92	5.2409	7.4	(1,0,-1)
16.92	5.2393	7.4	(0,0,1)
16.93	5.2384	7.4	(1,0,0)
16.97	5.2242	7.0	(0,1,-1)
16.97	5.2241	6.9	(0,1,0)
16.97	5.2239	6.9	(1,-1,0)
29.52	3.0257	4.1	(1,0,-2)
29.53	3.0252	4.1	(2,0,-1)
29.54	3.0242	4.1	(1,0,1)
29.55	3.0226	4.1	(1,1,-2)
29.55	3.0225	4.0	(2,-1,-1)
29.56	3.0220	4.0	(0,1,-2)
29.56	3.0220	4.1	(0,1,1)
29.56	3.0217	4.0	(1,1,0)
29.56	3.0216	4.1	(2,-1,0)
29.65	3.0133	4.1	(1,-2,0)
29.65	3.0133	4.1	(0,2,-1)
29.65	3.0129	4.1	(1,-2,1)
34.22	2.6204	100.0	(2,0,-2)
34.23	2.6196	99.9	(0,0,2)
34.24	2.6192	99.9	(2,0,0)
34.33	2.6121	98.6	(0,2,-2)
34.33	2.6121	98.6	(0,2,0)
34.33	2.6120	98.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.39895

eV/atom

Energy/atom

-6.75814

eV/atom

Energy above Hull

0.0841

eV/atom

Uncorrected Energy

-5.8947

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0038

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.044460

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

4.0129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.126%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8161

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjas aaadptxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043062

Reference Citation

The crystal structure and related material properties of MgFe4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043062, 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_MgFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41398487
_cell_length_b   6.38879078
_cell_length_c   6.41491065
_cell_angle_alpha   109.38277552
_cell_angle_beta   109.57880953
_cell_angle_gamma   109.38628560
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe4(CuO4)3
_chemical_formula_sum   'Mg1 Fe4 Cu3 O12'
_cell_volume   202.51919597
_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  0.99999600  0.00000000  0.99999800  1.0
  Fe  Fe1  1  0.49999700  0.00000100  0.00000100  1.0
  Fe  Fe2  1  0.99999500  0.99999600  0.49999600  1.0
  Fe  Fe3  1  0.50000600  0.50000400  0.49999900  1.0
  Fe  Fe4  1  0.00000500  0.50002300  0.00001400  1.0
  Cu  Cu5  1  0.00000400  0.50000600  0.49999300  1.0
  Cu  Cu6  1  0.50000300  0.00000100  0.50000500  1.0
  Cu  Cu7  1  0.50000200  0.50000600  0.00000400  1.0
  O  O8  1  0.14312500  0.83495300  0.31077100  1.0
  O  O9  1  0.85686900  0.16503300  0.68924800  1.0
  O  O10  1  0.52212700  0.83154200  0.68870600  1.0
  O  O11  1  0.16663800  0.30945400  0.47790700  1.0
  O  O12  1  0.31071100  0.47578700  0.16754300  1.0
  O  O13  1  0.31128400  0.14288400  0.83340300  1.0
  O  O14  1  0.16763600  0.69179300  0.85689400  1.0
  O  O15  1  0.68927200  0.52418000  0.83243600  1.0
  O  O16  1  0.47784100  0.16845300  0.31128200  1.0
  O  O17  1  0.83338900  0.69057500  0.52212300  1.0
  O  O18  1  0.68872000  0.85711800  0.16657000  1.0
  O  O19  1  0.83238000  0.30819000  0.14310700  1.0

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