Ca7MgCo7CuO24

High-Entropy Materials HEA

MP-ID: mp-1076132 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ca7MgCo7CuO24

MP-ID

mp-1076132

Elements

Sites

Density

4.4889

g/cm³

Volume

430.93

Å³

Cell a

7.5533

Cell b

7.5533

Cell c

7.5533

α Angle

89.96

β Angle

89.96

γ Angle

89.96

Space Group

R3m

Point Group

Crystal System

Trigonal

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 22)

2θ	d (Å)	I	hkl
23.56	3.7766	54.2	(2,0,0)
33.55	2.6714	100.0	(2,2,0)
33.57	2.6696	99.8	(2,0,-2)
41.38	2.1819	1.4	(2,2,2)
41.42	2.1800	4.3	(2,2,-2)
48.19	1.8883	99.9	(4,0,0)
54.30	1.6894	9.1	(4,2,0)
54.33	1.6885	9.1	(4,0,-2)
59.96	1.5427	5.9	(2,2,4)
59.96	1.5427	11.7	(4,2,2)
60.01	1.5416	23.3	(4,-2,2)
60.01	1.5416	11.7	(4,2,-2)
60.02	1.5413	17.5	(4,-2,-2)
70.50	1.3357	17.6	(4,0,4)
70.50	1.3357	8.8	(4,4,0)
70.56	1.3348	26.3	(4,0,-4)
75.47	1.2596	1.4	(4,4,2)
75.52	1.2589	2.9	(6,0,0)
75.55	1.2585	2.9	(4,2,-4)
80.39	1.1945	14.4	(6,2,0)
80.43	1.1940	14.3	(6,0,-2)
89.93	1.0910	4.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.82671

eV/atom

Energy/atom

-6.53806

eV/atom

Energy above Hull

0.1792

eV/atom

Uncorrected Energy

-5.8392

eV/atom

Volume/atom

10.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.3206

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051800

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

1.1010

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1535

J/mol·K

Ω Parameter

2.7048

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0068

smaller = more stable mixing

VEC

4.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.012

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfyp aaadzomy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076132

Reference Citation

The crystal structure and related material properties of Ca7MgCo7CuO24 were obtained from the Materials Project database (MP-ID: mp-1076132, 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_Ca7MgCo7CuO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55327122
_cell_length_b   7.55327122
_cell_length_c   7.55327142
_cell_angle_alpha   89.96144277
_cell_angle_beta   89.96144277
_cell_angle_gamma   89.96144501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7MgCo7CuO24
_chemical_formula_sum   'Ca7 Mg1 Co7 Cu1 O24'
_cell_volume   430.92823970
_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
  Ca  Ca0  1  0.24900400  0.24900400  0.75114100  1.0
  Ca  Ca1  1  0.75096600  0.24893300  0.75096600  1.0
  Ca  Ca2  1  0.75114100  0.24900400  0.24900400  1.0
  Ca  Ca3  1  0.24893300  0.75096600  0.75096600  1.0
  Ca  Ca4  1  0.75095700  0.75095700  0.75095700  1.0
  Ca  Ca5  1  0.24900400  0.75114100  0.24900400  1.0
  Ca  Ca6  1  0.75096600  0.75096600  0.24893300  1.0
  Mg  Mg7  1  0.24892200  0.24892200  0.24892200  1.0
  Co  Co8  1  0.49960400  0.00044400  0.00044400  1.0
  Co  Co9  1  0.00044400  0.00044400  0.49960400  1.0
  Co  Co10  1  0.49961800  0.00017500  0.49961800  1.0
  Co  Co11  1  0.00044400  0.49960400  0.00044400  1.0
  Co  Co12  1  0.49961800  0.49961800  0.00017500  1.0
  Co  Co13  1  0.00017500  0.49961800  0.49961800  1.0
  Co  Co14  1  0.49932600  0.49932600  0.49932600  1.0
  Cu  Cu15  1  0.00023100  0.00023100  0.00023100  1.0
  O  O16  1  0.00187800  0.25337300  0.00187800  1.0
  O  O17  1  0.49835500  0.25135700  0.00183000  1.0
  O  O18  1  0.00183000  0.25135700  0.49835500  1.0
  O  O19  1  0.49838000  0.24927900  0.49838000  1.0
  O  O20  1  0.00021800  0.74640200  0.00021800  1.0
  O  O21  1  0.49978500  0.74863800  0.00016000  1.0
  O  O22  1  0.00016000  0.74863800  0.49978500  1.0
  O  O23  1  0.49976900  0.75085400  0.49976900  1.0
  O  O24  1  0.00021800  0.00021800  0.74640200  1.0
  O  O25  1  0.49978500  0.00016000  0.74863800  1.0
  O  O26  1  0.00187800  0.00187800  0.25337300  1.0
  O  O27  1  0.49835500  0.00183000  0.25135700  1.0
  O  O28  1  0.00016000  0.49978500  0.74863800  1.0
  O  O29  1  0.49976900  0.49976900  0.75085400  1.0
  O  O30  1  0.00183000  0.49835500  0.25135700  1.0
  O  O31  1  0.49838000  0.49838000  0.24927900  1.0
  O  O32  1  0.25337300  0.00187800  0.00187800  1.0
  O  O33  1  0.74640200  0.00021800  0.00021800  1.0
  O  O34  1  0.25135700  0.00183000  0.49835500  1.0
  O  O35  1  0.74863800  0.00016000  0.49978500  1.0
  O  O36  1  0.25135700  0.49835500  0.00183000  1.0
  O  O37  1  0.74863800  0.49978500  0.00016000  1.0
  O  O38  1  0.24927900  0.49838000  0.49838000  1.0
  O  O39  1  0.75085400  0.49976900  0.49976900  1.0

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