CaCo4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043073 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

CaCo4(CuO4)3

MP-ID

mp-1043073

Elements

Sites

Density

5.7172

g/cm³

Volume

382.48

Å³

Cell a

7.2587

Cell b

7.2588

Cell c

7.2592

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
17.28	5.1329	2.7	(0,1,1)
17.28	5.1329	2.7	(0,1,-1)
17.28	5.1328	2.7	(1,0,1)
17.28	5.1328	2.7	(1,0,-1)
17.28	5.1328	2.7	(1,-1,0)
17.28	5.1326	2.7	(1,1,0)
30.16	2.9635	3.4	(1,-1,2)
30.16	2.9635	1.7	(1,1,2)
30.16	2.9635	1.7	(1,1,-2)
30.16	2.9634	1.7	(1,-2,-1)
30.16	2.9634	1.7	(1,-2,1)
30.16	2.9634	1.7	(2,-1,1)
30.16	2.9634	1.7	(2,-1,-1)
30.16	2.9634	1.7	(1,2,1)
30.16	2.9634	1.7	(1,2,-1)
30.16	2.9634	1.7	(2,1,1)
30.16	2.9634	1.7	(2,1,-1)
34.96	2.5665	100.0	(0,2,2)
34.96	2.5664	100.0	(0,2,-2)
34.96	2.5664	100.0	(2,0,2)
34.96	2.5664	100.0	(2,0,-2)
34.96	2.5664	100.0	(2,-2,0)
34.96	2.5663	100.0	(2,2,0)
39.25	2.2955	2.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-1.32433

eV/atom

Energy/atom

-6.43495

eV/atom

Energy above Hull

0.0155

eV/atom

Uncorrected Energy

-5.6952

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.8813

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036290

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

39.7369

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8354

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachjbi aaacvnli aaadrcty aaaeudfz aaafxacd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043073

Reference Citation

The crystal structure and related material properties of CaCo4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043073, 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_CaCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25866804
_cell_length_b   7.25880461
_cell_length_c   7.25917908
_cell_angle_alpha   89.99981189
_cell_angle_beta   89.99981633
_cell_angle_gamma   90.00150300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo4(CuO4)3
_chemical_formula_sum   'Ca2 Co8 Cu6 O24'
_cell_volume   382.48072349
_cell_formula_units_Z   2
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  0.00001400  0.99997600  0.99999300  1.0
  Ca  Ca1  1  0.49998600  0.50002300  0.50000700  1.0
  Co  Co2  1  0.25000000  0.25000100  0.25000000  1.0
  Co  Co3  1  0.75000000  0.74999900  0.75000000  1.0
  Co  Co4  1  0.24999900  0.74999900  0.75000000  1.0
  Co  Co5  1  0.75000100  0.25000100  0.25000000  1.0
  Co  Co6  1  0.25000000  0.75000000  0.25000000  1.0
  Co  Co7  1  0.75000000  0.25000100  0.75000000  1.0
  Co  Co8  1  0.75000000  0.74999900  0.25000000  1.0
  Co  Co9  1  0.24999900  0.25000100  0.75000000  1.0
  Cu  Cu10  1  0.99999500  0.50000000  0.49999800  1.0
  Cu  Cu11  1  0.99999800  0.00000700  0.49999900  1.0
  Cu  Cu12  1  0.50000300  0.49999200  0.00000200  1.0
  Cu  Cu13  1  0.99999700  0.49999200  0.00000100  1.0
  Cu  Cu14  1  0.50000200  0.00000700  0.49999600  1.0
  Cu  Cu15  1  0.50000600  0.00000400  0.00000100  1.0
  O  O16  1  0.80917700  0.49996400  0.32577600  1.0
  O  O17  1  0.30918400  0.99999400  0.82578700  1.0
  O  O18  1  0.69082200  0.00003600  0.17422200  1.0
  O  O19  1  0.19081700  0.50000700  0.67421600  1.0
  O  O20  1  0.19080400  0.49999600  0.32576400  1.0
  O  O21  1  0.69080600  0.00000500  0.82576600  1.0
  O  O22  1  0.17422100  0.69084300  0.99999700  1.0
  O  O23  1  0.67423200  0.19084700  0.49998400  1.0
  O  O24  1  0.00000900  0.82578500  0.30918000  1.0
  O  O25  1  0.50001800  0.32578400  0.80918100  1.0
  O  O26  1  0.49999900  0.67419800  0.80916900  1.0
  O  O27  1  0.99997300  0.17420700  0.30916500  1.0
  O  O28  1  0.17423000  0.30917500  0.00000100  1.0
  O  O29  1  0.67423500  0.80917500  0.50000300  1.0
  O  O30  1  0.49999000  0.67421200  0.19081800  1.0
  O  O31  1  0.99998200  0.17421800  0.69082200  1.0
  O  O32  1  0.30919600  0.00000300  0.17423500  1.0
  O  O33  1  0.80919300  0.49999500  0.67423500  1.0
  O  O34  1  0.32577800  0.80915600  0.50000300  1.0
  O  O35  1  0.82576900  0.30915300  0.00001600  1.0
  O  O36  1  0.00000100  0.82579900  0.69083400  1.0
  O  O37  1  0.50002700  0.32579500  0.19083300  1.0
  O  O38  1  0.32576900  0.19082500  0.49999900  1.0
  O  O39  1  0.82576600  0.69082500  0.99999800  1.0

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