Ca7MgFeCo7O24

High-Entropy Materials HEA

MP-ID: mp-1076139 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ca7MgFeCo7O24

MP-ID

mp-1076139

Elements

Sites

Density

4.4495

g/cm³

Volume

431.87

Å³

Cell a

7.5588

Cell b

7.5588

Cell c

7.5588

α Angle

90.05

β Angle

90.05

γ Angle

90.05

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 24)

2θ	d (Å)	I	hkl
23.54	3.7794	35.1	(2,0,0)
23.54	3.7794	17.5	(0,0,2)
33.52	2.6737	100.0	(2,0,-2)
33.55	2.6712	99.8	(2,2,0)
41.37	2.1827	4.9	(2,2,-2)
41.42	2.1800	1.6	(2,2,2)
48.15	1.8897	67.3	(4,0,0)
48.15	1.8897	33.7	(0,0,4)
54.25	1.6908	8.7	(4,0,-2)
54.29	1.6896	8.6	(4,2,0)
59.92	1.5436	17.5	(4,-2,-2)
59.94	1.5432	23.3	(4,2,-2)
59.94	1.5432	11.7	(2,-2,4)
60.00	1.5418	17.4	(4,2,2)
70.43	1.3368	26.6	(4,0,-4)
70.51	1.3356	26.5	(4,4,0)
75.42	1.2603	2.7	(4,2,-4)
75.46	1.2598	1.4	(4,4,-2)
75.46	1.2598	1.4	(4,-2,4)
75.53	1.2588	1.4	(4,4,2)
80.31	1.1955	9.6	(6,0,-2)
80.31	1.1955	4.8	(2,0,-6)
80.36	1.1948	9.6	(6,2,0)
80.36	1.1948	4.8	(2,0,6)

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Energy Properties

Formation Energy/atom

-1.86799

eV/atom

Energy/atom

-6.68861

eV/atom

Energy above Hull

0.1838

eV/atom

Uncorrected Energy

-5.9334

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.3921

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054160

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

3.6862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0081

smaller = more stable mixing

VEC

4.575

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfzi aaadzqeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076139

Reference Citation

The crystal structure and related material properties of Ca7MgFeCo7O24 were obtained from the Materials Project database (MP-ID: mp-1076139, 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_Ca7MgFeCo7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55877288
_cell_length_b   7.55877288
_cell_length_c   7.55877236
_cell_angle_alpha   90.05255111
_cell_angle_beta   90.05255111
_cell_angle_gamma   90.05254842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7MgFeCo7O24
_chemical_formula_sum   'Ca7 Mg1 Fe1 Co7 O24'
_cell_volume   431.87027262
_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  0.24961700  0.24961700  0.75041200  1.0
  Ca  Ca1  1  0.75037200  0.24955100  0.75037200  1.0
  Ca  Ca2  1  0.75041200  0.24961700  0.24961700  1.0
  Ca  Ca3  1  0.24955100  0.75037200  0.75037200  1.0
  Ca  Ca4  1  0.75067600  0.75067600  0.75067600  1.0
  Ca  Ca5  1  0.24961700  0.75041200  0.24961700  1.0
  Ca  Ca6  1  0.75037200  0.75037200  0.24955100  1.0
  Mg  Mg7  1  0.24846400  0.24846400  0.24846400  1.0
  Fe  Fe8  1  0.00043200  0.00043200  0.00043200  1.0
  Co  Co9  1  0.49920600  0.00050100  0.00050100  1.0
  Co  Co10  1  0.00050100  0.00050100  0.49920600  1.0
  Co  Co11  1  0.49934900  0.00095400  0.49934900  1.0
  Co  Co12  1  0.00050100  0.49920600  0.00050100  1.0
  Co  Co13  1  0.49934900  0.49934900  0.00095400  1.0
  Co  Co14  1  0.00095400  0.49934900  0.49934900  1.0
  Co  Co15  1  0.49966000  0.49966000  0.49966000  1.0
  O  O16  1  0.00267400  0.25511800  0.00267400  1.0
  O  O17  1  0.49746400  0.24748500  0.00259000  1.0
  O  O18  1  0.00259000  0.24748500  0.49746400  1.0
  O  O19  1  0.49737000  0.25405100  0.49737000  1.0
  O  O20  1  0.00064400  0.74534400  0.00064400  1.0
  O  O21  1  0.49953800  0.75277700  0.00060400  1.0
  O  O22  1  0.00060400  0.75277700  0.49953800  1.0
  O  O23  1  0.49934400  0.74547400  0.49934400  1.0
  O  O24  1  0.00064400  0.00064400  0.74534400  1.0
  O  O25  1  0.49953800  0.00060400  0.75277700  1.0
  O  O26  1  0.00267400  0.00267400  0.25511800  1.0
  O  O27  1  0.49746400  0.00259000  0.24748500  1.0
  O  O28  1  0.00060400  0.49953800  0.75277700  1.0
  O  O29  1  0.49934400  0.49934400  0.74547400  1.0
  O  O30  1  0.00259000  0.49746400  0.24748500  1.0
  O  O31  1  0.49737000  0.49737000  0.25405100  1.0
  O  O32  1  0.25511800  0.00267400  0.00267400  1.0
  O  O33  1  0.74534400  0.00064400  0.00064400  1.0
  O  O34  1  0.24748500  0.00259000  0.49746400  1.0
  O  O35  1  0.75277700  0.00060400  0.49953800  1.0
  O  O36  1  0.24748500  0.49746400  0.00259000  1.0
  O  O37  1  0.75277700  0.49953800  0.00060400  1.0
  O  O38  1  0.25405100  0.49737000  0.49737000  1.0
  O  O39  1  0.74547400  0.49934400  0.49934400  1.0

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