AlFe4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1045728 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

AlFe4(CuO4)3

MP-ID

mp-1045728

Elements

Sites

Density

5.1493

g/cm³

Volume

204.12

Å³

Cell a

6.4245

Cell b

6.4245

Cell c

6.4245

α Angle

109.47

β Angle

109.47

γ Angle

109.47

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 13)

2θ	d (Å)	I	hkl
16.90	5.2456	5.4	(1,0,0)
29.49	3.0285	8.9	(1,1,0)
34.19	2.6228	100.0	(2,0,0)
38.37	2.3459	6.3	(2,1,-1)
45.76	1.9826	3.3	(2,1,0)
49.12	1.8546	25.5	(2,2,-2)
52.32	1.7485	2.0	(3,0,0)
58.34	1.5816	1.1	(2,1,1)
61.21	1.5143	50.7	(2,2,0)
64.00	1.4549	1.2	(3,1,0)
72.01	1.3114	11.3	(4,0,0)
74.60	1.2722	2.5	(2,2,1)
82.18	1.1730	16.0	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.32095

eV/atom

Energy/atom

-6.78589

eV/atom

Energy above Hull

0.2804

eV/atom

Uncorrected Energy

-5.9225

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9654

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.097810

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

5.2321

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7913

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.090

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachmzl aaadryae aaadzzpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045728

Reference Citation

The crystal structure and related material properties of AlFe4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1045728, 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_AlFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42450034
_cell_length_b   6.42450034
_cell_length_c   6.42450034
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe4(CuO4)3
_chemical_formula_sum   'Al1 Fe4 Cu3 O12'
_cell_volume   204.12499086
_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
  Al  Al0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.30537600  0.14306000  0.83768400  1.0
  O  O9  1  0.69462400  0.85694000  0.16231600  1.0
  O  O10  1  0.69462400  0.53230800  0.83768400  1.0
  O  O11  1  0.46769200  0.16231600  0.30537600  1.0
  O  O12  1  0.16231600  0.30537600  0.46769200  1.0
  O  O13  1  0.83768400  0.30537600  0.14306000  1.0
  O  O14  1  0.85694000  0.16231600  0.69462400  1.0
  O  O15  1  0.83768400  0.69462400  0.53230800  1.0
  O  O16  1  0.30537600  0.46769200  0.16231600  1.0
  O  O17  1  0.53230800  0.83768400  0.69462400  1.0
  O  O18  1  0.16231600  0.69462400  0.85694000  1.0
  O  O19  1  0.14306000  0.83768400  0.30537600  1.0

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