Ca7MgMn7FeO24

High-Entropy Materials HEA

MP-ID: mp-1076214 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Ca7MgMn7FeO24

MP-ID

mp-1076214

Elements

Sites

Density

4.2453

g/cm³

Volume

441.70

Å³

Cell a

7.6157

Cell b

7.6157

Cell c

7.6157

α Angle

89.99

β Angle

89.99

γ Angle

89.99

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 20)

2θ	d (Å)	I	hkl
23.36	3.8079	42.6	(2,0,0)
33.27	2.6927	93.5	(2,2,0)
33.28	2.6924	93.5	(2,0,-2)
41.05	2.1987	2.6	(2,2,2)
41.06	2.1984	7.9	(2,2,-2)
47.77	1.9039	100.0	(4,0,0)
53.83	1.7030	6.6	(4,2,0)
53.84	1.7029	6.6	(4,0,-2)
59.46	1.5547	16.3	(4,2,2)
59.46	1.5545	32.5	(4,2,-2)
59.46	1.5545	16.3	(4,-2,-2)
69.86	1.3463	26.2	(4,4,0)
69.87	1.3462	26.2	(4,0,-4)
74.79	1.2694	1.0	(4,4,2)
74.80	1.2693	2.0	(6,0,0)
74.80	1.2692	1.3	(4,2,-4)
79.61	1.2042	13.3	(6,2,0)
79.62	1.2041	13.3	(6,0,-2)
89.06	1.0993	4.2	(4,4,4)
89.07	1.0992	12.6	(4,4,-4)

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Energy Properties

Formation Energy/atom

-2.32122

eV/atom

Energy/atom

-7.49684

eV/atom

Energy above Hull

0.1631

eV/atom

Uncorrected Energy

-6.7363

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.7013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060450

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

3.9918

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0586

smaller = more stable mixing

VEC

4.225

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgby aaadzhzo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076214

Reference Citation

The crystal structure and related material properties of Ca7MgMn7FeO24 were obtained from the Materials Project database (MP-ID: mp-1076214, 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_Ca7MgMn7FeO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61570692
_cell_length_b   7.61570692
_cell_length_c   7.61570706
_cell_angle_alpha   89.99493530
_cell_angle_beta   89.99493530
_cell_angle_gamma   89.99493553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7MgMn7FeO24
_chemical_formula_sum   'Ca7 Mg1 Mn7 Fe1 O24'
_cell_volume   441.70332658
_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  0.24980600  0.24980600  0.75016900  1.0
  Ca  Ca1  1  0.75018200  0.24978800  0.75018200  1.0
  Ca  Ca2  1  0.75016900  0.24980600  0.24980600  1.0
  Ca  Ca3  1  0.24978800  0.75018200  0.75018200  1.0
  Ca  Ca4  1  0.75017000  0.75017000  0.75017000  1.0
  Ca  Ca5  1  0.24980600  0.75016900  0.24980600  1.0
  Ca  Ca6  1  0.75018200  0.75018200  0.24978800  1.0
  Mg  Mg7  1  0.24979600  0.24979600  0.24979600  1.0
  Mn  Mn8  1  0.49956200  0.00053100  0.00053100  1.0
  Mn  Mn9  1  0.00053100  0.00053100  0.49956200  1.0
  Mn  Mn10  1  0.49952700  0.00046300  0.49952700  1.0
  Mn  Mn11  1  0.00053100  0.49956200  0.00053100  1.0
  Mn  Mn12  1  0.49952700  0.49952700  0.00046300  1.0
  Mn  Mn13  1  0.00046300  0.49952700  0.49952700  1.0
  Mn  Mn14  1  0.49947600  0.49947600  0.49947600  1.0
  Fe  Fe15  1  0.00057300  0.00057300  0.00057300  1.0
  O  O16  1  0.00230700  0.25395800  0.00230700  1.0
  O  O17  1  0.49749500  0.25070800  0.00251600  1.0
  O  O18  1  0.00251600  0.25070800  0.49749500  1.0
  O  O19  1  0.49751200  0.25023000  0.49751200  1.0
  O  O20  1  0.00040900  0.74612000  0.00040900  1.0
  O  O21  1  0.49972400  0.74927600  0.00025600  1.0
  O  O22  1  0.00025600  0.74927600  0.49972400  1.0
  O  O23  1  0.49973300  0.74973000  0.49973300  1.0
  O  O24  1  0.00040900  0.00040900  0.74612000  1.0
  O  O25  1  0.49972400  0.00025600  0.74927600  1.0
  O  O26  1  0.00230700  0.00230700  0.25395800  1.0
  O  O27  1  0.49749500  0.00251600  0.25070800  1.0
  O  O28  1  0.00025600  0.49972400  0.74927600  1.0
  O  O29  1  0.49973300  0.49973300  0.74973000  1.0
  O  O30  1  0.00251600  0.49749500  0.25070800  1.0
  O  O31  1  0.49751200  0.49751200  0.25023000  1.0
  O  O32  1  0.25395800  0.00230700  0.00230700  1.0
  O  O33  1  0.74612000  0.00040900  0.00040900  1.0
  O  O34  1  0.25070800  0.00251600  0.49749500  1.0
  O  O35  1  0.74927600  0.00025600  0.49972400  1.0
  O  O36  1  0.25070800  0.49749500  0.00251600  1.0
  O  O37  1  0.74927600  0.49972400  0.00025600  1.0
  O  O38  1  0.25023000  0.49751200  0.49751200  1.0
  O  O39  1  0.74973000  0.49973300  0.49973300  1.0

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