CaFe4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043124 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaFe4(CuO4)3

MP-ID

mp-1043124

Elements

Sites

Density

5.2159

g/cm³

Volume

205.69

Å³

Cell a

6.4242

Cell b

6.4465

Cell c

6.4464

α Angle

109.55

β Angle

109.40

γ Angle

109.40

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
16.84	5.2660	3.0	(0,1,-1)
16.84	5.2657	3.0	(0,1,0)
16.84	5.2656	3.0	(0,0,1)
16.88	5.2524	2.8	(1,0,0)
16.88	5.2520	2.8	(1,0,-1)
16.88	5.2520	2.8	(1,-1,0)
29.38	3.0403	2.0	(0,2,-1)
29.38	3.0402	2.0	(0,1,-2)
29.38	3.0400	2.0	(0,1,1)
29.40	3.0376	2.0	(1,1,0)
29.40	3.0376	1.9	(1,1,-2)
29.40	3.0376	2.0	(1,-2,1)
29.40	3.0376	1.9	(1,0,1)
29.41	3.0374	1.9	(1,-2,0)
29.41	3.0374	2.0	(1,0,-2)
29.48	3.0298	2.0	(2,0,-1)
29.48	3.0298	2.0	(2,-1,0)
29.48	3.0296	2.0	(2,-1,-1)
34.05	2.6330	100.0	(0,2,-2)
34.05	2.6328	100.0	(0,2,0)
34.05	2.6328	100.0	(0,0,2)
34.14	2.6262	98.9	(2,0,0)
34.14	2.6260	98.9	(2,0,-2)
34.14	2.6260	98.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.51906

eV/atom

Energy/atom

-6.89700

eV/atom

Energy above Hull

0.0396

eV/atom

Uncorrected Energy

-6.0336

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

1.0035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9977

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043740

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

2.9810

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8463

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.940

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachjdg aaadrsmy aaaeiscn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043124

Reference Citation

The crystal structure and related material properties of CaFe4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043124, 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_CaFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42423057
_cell_length_b   6.44647418
_cell_length_c   6.44639501
_cell_angle_alpha   109.54899832
_cell_angle_beta   109.39821706
_cell_angle_gamma   109.39686894
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe4(CuO4)3
_chemical_formula_sum   'Ca1 Fe4 Cu3 O12'
_cell_volume   205.68849060
_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
  Ca  Ca0  1  0.99999700  0.99999900  0.99999800  1.0
  Fe  Fe1  1  0.00000100  0.00000100  0.50000100  1.0
  Fe  Fe2  1  0.00000000  0.49999900  0.00000100  1.0
  Fe  Fe3  1  0.49999900  0.49999800  0.49999800  1.0
  Fe  Fe4  1  0.49999700  0.99999600  0.99999500  1.0
  Cu  Cu5  1  0.50000100  0.50000100  0.00000000  1.0
  Cu  Cu6  1  0.99999700  0.50000000  0.50000100  1.0
  Cu  Cu7  1  0.50000100  0.00000200  0.49999900  1.0
  O  O8  1  0.83326700  0.31374800  0.14383900  1.0
  O  O9  1  0.16673000  0.68625400  0.85616200  1.0
  O  O10  1  0.83033400  0.68676800  0.51866300  1.0
  O  O11  1  0.31163000  0.48131300  0.16811300  1.0
  O  O12  1  0.48054700  0.16991900  0.31380200  1.0
  O  O13  1  0.14360300  0.83195200  0.31327800  1.0
  O  O14  1  0.68936100  0.85618200  0.16991400  1.0
  O  O15  1  0.51945600  0.83008100  0.68619900  1.0
  O  O16  1  0.16966400  0.31323400  0.48133600  1.0
  O  O17  1  0.68837100  0.51868900  0.83188600  1.0
  O  O18  1  0.85640100  0.16804800  0.68672700  1.0
  O  O19  1  0.31063800  0.14381700  0.83008600  1.0

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