CaFe2(CuO4)2

High-Entropy Materials HEA

MP-ID: mp-1041467 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaFe2(CuO4)2

MP-ID

mp-1041467

Elements

Sites

Density

3.9545

g/cm³

Volume

683.38

Å³

Cell a

8.6660

Cell b

6.5009

Cell c

12.1586

α Angle

86.08

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
13.65	6.4857	15.3	(0,1,0)
17.08	5.1925	22.7	(1,1,0)
17.85	4.9690	4.1	(1,0,2)
18.96	4.6818	1.3	(1,1,-1)
19.34	4.5892	18.9	(0,1,2)
20.50	4.3330	21.8	(2,0,0)
20.72	4.2862	25.9	(0,1,-2)
21.78	4.0805	2.0	(2,0,1)
21.92	4.0556	4.4	(1,1,2)
23.15	3.8419	36.4	(1,1,-2)
24.29	3.6642	52.9	(1,0,3)
24.71	3.6029	1.7	(2,1,0)
25.26	3.5257	27.9	(2,0,2)
25.52	3.4902	12.3	(2,1,1)
26.07	3.4185	29.2	(2,1,-1)
27.20	3.2784	16.9	(1,1,3)
28.33	3.1506	4.9	(2,1,2)
28.72	3.1088	6.6	(1,1,-3)
29.31	3.0472	30.7	(2,1,-2)
29.41	3.0372	21.3	(1,2,0)
29.45	3.0325	94.2	(0,0,4)
29.87	2.9917	100.0	(1,2,1)
30.23	2.9562	4.2	(2,0,3)
30.80	2.9028	29.8	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.34288

eV/atom

Energy/atom

-6.47579

eV/atom

Energy above Hull

0.2346

eV/atom

Uncorrected Energy

-5.7059

eV/atom

Volume/atom

13.14

Å³

c/a Ratio

1.4030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

3.5717

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8773

smaller = more stable mixing

VEC

5.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.515

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedfkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041467

Reference Citation

The crystal structure and related material properties of CaFe2(CuO4)2 were obtained from the Materials Project database (MP-ID: mp-1041467, 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…

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Raw CIF Data

# generated using pymatgen
data_CaFe2(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66601900
_cell_length_b   6.50090700
_cell_length_c   12.15859424
_cell_angle_alpha   86.08062629
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2(CuO4)2
_chemical_formula_sum   'Ca4 Fe8 Cu8 O32'
_cell_volume   683.37651206
_cell_formula_units_Z   4
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  0.16935600  0.15281100  0.02401700  1.0
  Ca  Ca1  1  0.83064400  0.84718900  0.97598300  1.0
  Ca  Ca2  1  0.66935600  0.84718900  0.47598300  1.0
  Ca  Ca3  1  0.33064400  0.15281100  0.52401700  1.0
  Fe  Fe4  1  0.46315900  0.08688000  0.83050600  1.0
  Fe  Fe5  1  0.03684100  0.08688000  0.33050600  1.0
  Fe  Fe6  1  0.10129200  0.60048800  0.13492000  1.0
  Fe  Fe7  1  0.96315900  0.91312000  0.66949400  1.0
  Fe  Fe8  1  0.89870800  0.39951200  0.86508000  1.0
  Fe  Fe9  1  0.60129200  0.39951200  0.36508000  1.0
  Fe  Fe10  1  0.39870800  0.60048800  0.63492000  1.0
  Fe  Fe11  1  0.53684100  0.91312000  0.16949400  1.0
  Cu  Cu12  1  0.19444800  0.73440800  0.88029900  1.0
  Cu  Cu13  1  0.04093800  0.39770600  0.63858600  1.0
  Cu  Cu14  1  0.95906200  0.60229400  0.36141400  1.0
  Cu  Cu15  1  0.80555200  0.26559200  0.11970100  1.0
  Cu  Cu16  1  0.30555200  0.73440800  0.38029900  1.0
  Cu  Cu17  1  0.45906200  0.39770600  0.13858600  1.0
  Cu  Cu18  1  0.69444800  0.26559200  0.61970100  1.0
  Cu  Cu19  1  0.54093800  0.60229400  0.86141400  1.0
  O  O20  1  0.22498200  0.00234900  0.37606800  1.0
  O  O21  1  0.99428600  0.67092100  0.60971500  1.0
  O  O22  1  0.59711800  0.19699700  0.48370900  1.0
  O  O23  1  0.09711800  0.80300300  0.01629100  1.0
  O  O24  1  0.27501800  0.00234900  0.87606800  1.0
  O  O25  1  0.77501800  0.99765100  0.62393200  1.0
  O  O26  1  0.08955500  0.12203200  0.62510000  1.0
  O  O27  1  0.89504000  0.52483900  0.12212700  1.0
  O  O28  1  0.60496000  0.52483900  0.62212700  1.0
  O  O29  1  0.86013800  0.33540400  0.71465600  1.0
  O  O30  1  0.36013800  0.66459600  0.78534400  1.0
  O  O31  1  0.10496000  0.47516100  0.87787300  1.0
  O  O32  1  0.91044500  0.87796800  0.37490000  1.0
  O  O33  1  0.51200600  0.85811700  0.30965900  1.0
  O  O34  1  0.23621600  0.44551600  0.59120300  1.0
  O  O35  1  0.26378400  0.44551600  0.09120300  1.0
  O  O36  1  0.01200600  0.14188300  0.19034100  1.0
  O  O37  1  0.39504000  0.47516100  0.37787300  1.0
  O  O38  1  0.48799400  0.14188300  0.69034100  1.0
  O  O39  1  0.40288200  0.80300300  0.51629100  1.0
  O  O40  1  0.50571400  0.67092100  0.10971500  1.0
  O  O41  1  0.13986200  0.66459600  0.28534400  1.0
  O  O42  1  0.72498200  0.99765100  0.12393200  1.0
  O  O43  1  0.41044500  0.12203200  0.12510000  1.0
  O  O44  1  0.90288200  0.19699700  0.98370900  1.0
  O  O45  1  0.73621600  0.55448400  0.90879700  1.0
  O  O46  1  0.00571400  0.32907900  0.39028500  1.0
  O  O47  1  0.49428600  0.32907900  0.89028500  1.0
  O  O48  1  0.58955500  0.87796800  0.87490000  1.0
  O  O49  1  0.76378400  0.55448400  0.40879700  1.0
  O  O50  1  0.63986200  0.33540400  0.21465600  1.0
  O  O51  1  0.98799400  0.85811700  0.80965900  1.0

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