MgCo4(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1043110 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

MgCo4(CuO4)3

MP-ID

mp-1043110

Elements

Sites

Density

5.7103

g/cm³

Volume

186.89

Å³

Cell a

6.2383

Cell b

6.2383

Cell c

6.2383

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 15)

2θ	d (Å)	I	hkl
17.41	5.0936	6.6	(1,0,0)
24.72	3.6017	1.1	(1,1,-1)
30.40	2.9408	7.4	(1,1,0)
35.24	2.5468	100.0	(2,0,0)
39.56	2.2779	6.0	(2,1,-1)
47.21	1.9252	3.3	(2,1,0)
50.69	1.8008	26.2	(2,2,-2)
54.01	1.6979	2.1	(3,0,0)
60.26	1.5358	1.2	(2,1,1)
63.24	1.4704	48.4	(2,2,0)
66.15	1.4127	1.1	(3,1,0)
71.77	1.3152	1.1	(3,2,-1)
74.52	1.2734	11.8	(4,0,0)
77.22	1.2354	2.2	(2,2,1)
85.20	1.1390	15.7	(4,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-1.21279

eV/atom

Energy/atom

-6.30466

eV/atom

Energy above Hull

0.0693

eV/atom

Uncorrected Energy

-5.5649

eV/atom

Volume/atom

9.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037390

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

7.2486

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8046

smaller = more stable mixing

VEC

5.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.776

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjcl aaacykoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043110

Reference Citation

The crystal structure and related material properties of MgCo4(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1043110, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgCo4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23830314
_cell_length_b   6.23830314
_cell_length_c   6.23830314
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCo4(CuO4)3
_chemical_formula_sum   'Mg1 Co4 Cu3 O12'
_cell_volume   186.88632954
_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
  Mg  Mg0  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  0.30565500  0.13372700  0.82807100  1.0
  O  O9  1  0.69434500  0.86627300  0.17192900  1.0
  O  O10  1  0.69434500  0.52241600  0.82807100  1.0
  O  O11  1  0.47758400  0.17192900  0.30565500  1.0
  O  O12  1  0.17192900  0.30565500  0.47758400  1.0
  O  O13  1  0.82807100  0.30565500  0.13372700  1.0
  O  O14  1  0.86627300  0.17192900  0.69434500  1.0
  O  O15  1  0.82807100  0.69434500  0.52241600  1.0
  O  O16  1  0.30565500  0.47758400  0.17192900  1.0
  O  O17  1  0.52241600  0.82807100  0.69434500  1.0
  O  O18  1  0.17192900  0.69434500  0.86627300  1.0
  O  O19  1  0.13372700  0.82807100  0.30565500  1.0

Get direct link