ZnCo4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043134 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

ZnCo4(CuO4)3

MP-ID

mp-1043134

Elements

Sites

Density

6.0438

g/cm³

Volume

187.87

Å³

Cell a

6.2492

Cell b

6.2492

Cell c

6.2492

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 9)

2θ	d (Å)	I	hkl
35.18	2.5512	100.0	(2,0,0)
39.49	2.2819	5.0	(2,1,-1)
43.44	2.0831	2.2	(1,1,1)
47.12	1.9286	3.1	(2,1,0)
50.60	1.8040	25.6	(2,2,-2)
63.12	1.4730	46.8	(2,2,0)
74.36	1.2756	11.7	(4,0,0)
77.06	1.2375	1.2	(2,2,1)
85.02	1.1409	15.5	(4,2,-2)

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Energy Properties

Formation Energy/atom

-1.05647

eV/atom

Energy/atom

-6.12980

eV/atom

Energy above Hull

0.1069

eV/atom

Uncorrected Energy

-5.3900

eV/atom

Volume/atom

9.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9812

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037160

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

12.7259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7763

smaller = more stable mixing

VEC

6.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachjde aaacxthm aaadroec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043134

Reference Citation

The crystal structure and related material properties of ZnCo4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043134, 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_ZnCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24920294
_cell_length_b   6.24920294
_cell_length_c   6.24920294
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCo4(CuO4)3
_chemical_formula_sum   'Zn1 Co4 Cu3 O12'
_cell_volume   187.86764642
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.30511500  0.13181400  0.82669900  1.0
  O  O9  1  0.69488500  0.86818600  0.17330100  1.0
  O  O10  1  0.69488500  0.52158500  0.82669900  1.0
  O  O11  1  0.47841500  0.17330100  0.30511500  1.0
  O  O12  1  0.17330100  0.30511500  0.47841500  1.0
  O  O13  1  0.82669900  0.30511500  0.13181400  1.0
  O  O14  1  0.86818600  0.17330100  0.69488500  1.0
  O  O15  1  0.82669900  0.69488500  0.52158500  1.0
  O  O16  1  0.30511500  0.47841500  0.17330100  1.0
  O  O17  1  0.52158500  0.82669900  0.69488500  1.0
  O  O18  1  0.17330100  0.69488500  0.86818600  1.0
  O  O19  1  0.13181400  0.82669900  0.30511500  1.0

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