Co4(CuO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043067 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Co4(CuO4)3

MP-ID

mp-1043067

Elements

Sites

Density

5.6383

g/cm³

Volume

364.23

Å³

Cell a

7.1402

Cell b

7.1409

Cell c

7.1436

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
17.56	5.0505	23.6	(0,1,-1)
17.56	5.0502	23.6	(1,0,1)
17.56	5.0502	23.5	(0,1,1)
17.56	5.0499	23.6	(1,0,-1)
17.56	5.0493	23.5	(1,1,0)
17.57	5.0490	23.5	(1,-1,0)
24.93	3.5718	7.3	(0,0,2)
24.94	3.5704	7.2	(0,2,0)
24.94	3.5701	7.3	(2,0,0)
30.66	2.9160	6.5	(1,-1,2)
30.66	2.9160	6.5	(1,1,-2)
30.66	2.9160	6.5	(1,1,2)
30.66	2.9158	6.5	(1,-1,-2)
30.67	2.9155	6.5	(1,2,-1)
30.67	2.9154	6.5	(1,-2,1)
30.67	2.9154	6.5	(1,2,1)
30.67	2.9153	6.5	(2,1,1)
30.67	2.9153	6.5	(2,1,-1)
30.67	2.9153	6.5	(2,-1,1)
30.67	2.9152	6.5	(1,-2,-1)
30.67	2.9151	6.5	(2,-1,-1)
35.55	2.5252	100.0	(0,2,-2)
35.55	2.5251	100.0	(2,0,2)
35.55	2.5251	100.0	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.94389

eV/atom

Energy/atom

-6.21794

eV/atom

Energy above Hull

0.0667

eV/atom

Uncorrected Energy

-5.4392

eV/atom

Volume/atom

9.58

Å³

c/a Ratio

1.0005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3501

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028420

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

5.8896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7484

smaller = more stable mixing

VEC

6.158

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (2)

aaachjbk aaacwrei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043067

Reference Citation

The crystal structure and related material properties of Co4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043067, 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_Co4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14017145
_cell_length_b   7.14087616
_cell_length_c   7.14354698
_cell_angle_alpha   90.00356994
_cell_angle_beta   89.99676941
_cell_angle_gamma   89.99662297
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co4(CuO4)3
_chemical_formula_sum   'Co8 Cu6 O24'
_cell_volume   364.22860011
_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
  Co  Co0  1  0.25000300  0.25000000  0.24999900  1.0
  Co  Co1  1  0.74999700  0.74999900  0.75000000  1.0
  Co  Co2  1  0.25000400  0.74999900  0.75000100  1.0
  Co  Co3  1  0.74999600  0.25000100  0.24999900  1.0
  Co  Co4  1  0.25000400  0.74999900  0.24999900  1.0
  Co  Co5  1  0.74999600  0.25000100  0.75000200  1.0
  Co  Co6  1  0.74999700  0.75000000  0.24999800  1.0
  Co  Co7  1  0.25000400  0.25000100  0.75000100  1.0
  Cu  Cu8  1  0.49998400  0.99994400  0.50000300  1.0
  Cu  Cu9  1  0.00000500  0.50001200  0.49999200  1.0
  Cu  Cu10  1  0.50000200  0.50003600  0.00001500  1.0
  Cu  Cu11  1  0.00001300  0.50005800  0.99999600  1.0
  Cu  Cu12  1  0.49999200  0.99998500  0.00000900  1.0
  Cu  Cu13  1  0.00000100  0.99996400  0.49998600  1.0
  O  O14  1  0.81457800  0.50004600  0.31850100  1.0
  O  O15  1  0.31457700  0.00003200  0.81850300  1.0
  O  O16  1  0.68541900  0.99995400  0.18149900  1.0
  O  O17  1  0.18542800  0.49996800  0.68149500  1.0
  O  O18  1  0.18542100  0.49996400  0.31852600  1.0
  O  O19  1  0.68541900  0.99999600  0.81851300  1.0
  O  O20  1  0.18155600  0.68538300  0.99997100  1.0
  O  O21  1  0.68157000  0.18540800  0.49998600  1.0
  O  O22  1  0.99998200  0.81851100  0.31454600  1.0
  O  O23  1  0.50002400  0.31851400  0.81452900  1.0
  O  O24  1  0.49998000  0.68149300  0.81460200  1.0
  O  O25  1  0.99999900  0.18149900  0.31459500  1.0
  O  O26  1  0.18159600  0.31458300  0.99999400  1.0
  O  O27  1  0.68159900  0.81457800  0.49997000  1.0
  O  O28  1  0.50002000  0.68148100  0.18545800  1.0
  O  O29  1  0.99997500  0.18149600  0.68546900  1.0
  O  O30  1  0.31458200  0.00003500  0.18147500  1.0
  O  O31  1  0.81457800  0.50000400  0.68148600  1.0
  O  O32  1  0.31843500  0.81460800  0.50002800  1.0
  O  O33  1  0.81843900  0.31460100  0.00001500  1.0
  O  O34  1  0.00002100  0.81849900  0.68539500  1.0
  O  O35  1  0.50000000  0.31850900  0.18540700  1.0
  O  O36  1  0.31839600  0.18542700  0.50000700  1.0
  O  O37  1  0.81841000  0.68541200  0.00002900  1.0

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