Fe4(CuO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043303 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Fe4(CuO4)3

MP-ID

mp-1043303

Elements

Sites

Density

5.0632

g/cm³

Volume

198.75

Å³

Cell a

6.3676

Cell b

6.3676

Cell c

6.3676

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 18)

2θ	d (Å)	I	hkl
17.05	5.1991	25.3	(1,0,0)
24.21	3.6764	2.0	(1,1,-1)
29.76	3.0017	14.4	(1,1,0)
34.50	2.5996	100.0	(2,0,0)
38.73	2.3251	9.6	(2,1,-1)
46.20	1.9651	5.4	(2,1,0)
49.59	1.8382	25.5	(2,2,-2)
52.83	1.7331	5.2	(3,0,0)
55.93	1.6441	1.3	(3,1,-1)
58.92	1.5676	3.7	(2,1,1)
61.81	1.5009	50.6	(2,2,0)
64.64	1.4420	2.6	(3,1,0)
70.10	1.3424	2.3	(3,2,-1)
72.76	1.2998	11.5	(4,0,0)
75.38	1.2610	2.9	(2,2,1)
80.53	1.1928	1.3	(3,2,0)
83.08	1.1626	16.2	(4,2,-2)
85.61	1.1345	1.1	(4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.14417

eV/atom

Energy/atom

-6.69961

eV/atom

Energy above Hull

0.0906

eV/atom

Uncorrected Energy

-5.7908

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.085520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5633

J/mol·K

Ω Parameter

2.7579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.113%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7624

smaller = more stable mixing

VEC

5.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.493

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (2)

aaachjjw aaadxuuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043303

Reference Citation

The crystal structure and related material properties of Fe4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043303, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36761633
_cell_length_b   6.36761633
_cell_length_c   6.36761633
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4(CuO4)3
_chemical_formula_sum   'Fe4 Cu3 O12'
_cell_volume   198.75074808
_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
  Fe  Fe0  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.31924300  0.14370300  0.82446100  1.0
  O  O8  1  0.68075700  0.85629700  0.17553900  1.0
  O  O9  1  0.68075700  0.50521800  0.82446100  1.0
  O  O10  1  0.49478200  0.17553900  0.31924300  1.0
  O  O11  1  0.17553900  0.31924300  0.49478200  1.0
  O  O12  1  0.82446100  0.31924300  0.14370300  1.0
  O  O13  1  0.85629700  0.17553900  0.68075700  1.0
  O  O14  1  0.82446100  0.68075700  0.50521800  1.0
  O  O15  1  0.31924300  0.49478200  0.17553900  1.0
  O  O16  1  0.50521800  0.82446100  0.68075700  1.0
  O  O17  1  0.17553900  0.68075700  0.85629700  1.0
  O  O18  1  0.14370300  0.82446100  0.31924300  1.0

Get direct link