Ca7MgMn8O24

High-Entropy Materials HEA

MP-ID: mp-1076485 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ca7MgMn8O24

MP-ID

mp-1076485

Elements

Sites

Density

4.3017

g/cm³

Volume

435.56

Å³

Cell a

7.5803

Cell b

7.5803

Cell c

7.5803

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
23.47	3.7901	22.5	(2,0,0)
33.44	2.6800	100.0	(2,2,0)
41.26	2.1882	5.8	(2,2,2)
48.01	1.8951	53.5	(4,0,0)
54.11	1.6950	6.9	(4,2,0)
59.77	1.5473	34.7	(4,2,2)
70.24	1.3400	28.0	(4,4,0)
75.21	1.2634	2.6	(6,0,0)
80.06	1.1985	14.2	(6,2,0)
89.60	1.0941	9.0	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-2.35074

eV/atom

Energy/atom

-7.54367

eV/atom

Energy above Hull

0.1716

eV/atom

Uncorrected Energy

-6.7979

eV/atom

Volume/atom

10.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.3631

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055930

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

1.0256

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5270

J/mol·K

Ω Parameter

4.4769

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.381%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0645

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.057

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgma aaadzszd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076485

Reference Citation

The crystal structure and related material properties of Ca7MgMn8O24 were obtained from the Materials Project database (MP-ID: mp-1076485, 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_Ca7MgMn8O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58026200
_cell_length_b   7.58026200
_cell_length_c   7.58026200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7MgMn8O24
_chemical_formula_sum   'Ca7 Mg1 Mn8 O24'
_cell_volume   435.56467429
_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  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca1  1  0.50000000  0.00000000  0.00000000  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.50000000  1.0
  Ca  Ca4  1  0.00000000  0.00000000  0.00000000  1.0
  Ca  Ca5  1  0.00000000  0.50000000  0.50000000  1.0
  Ca  Ca6  1  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn8  1  0.25050000  0.74950000  0.25050000  1.0
  Mn  Mn9  1  0.25050000  0.74950000  0.74950000  1.0
  Mn  Mn10  1  0.25050000  0.25050000  0.25050000  1.0
  Mn  Mn11  1  0.25050000  0.25050000  0.74950000  1.0
  Mn  Mn12  1  0.74950000  0.74950000  0.25050000  1.0
  Mn  Mn13  1  0.74950000  0.74950000  0.74950000  1.0
  Mn  Mn14  1  0.74950000  0.25050000  0.25050000  1.0
  Mn  Mn15  1  0.74950000  0.25050000  0.74950000  1.0
  O  O16  1  0.50000000  0.74754400  0.25245600  1.0
  O  O17  1  0.50000000  0.74754400  0.74754400  1.0
  O  O18  1  0.50000000  0.25245600  0.25245600  1.0
  O  O19  1  0.50000000  0.25245600  0.74754400  1.0
  O  O20  1  0.00000000  0.74968000  0.25032000  1.0
  O  O21  1  0.00000000  0.74968000  0.74968000  1.0
  O  O22  1  0.00000000  0.25032000  0.25032000  1.0
  O  O23  1  0.00000000  0.25032000  0.74968000  1.0
  O  O24  1  0.25032000  0.00000000  0.25032000  1.0
  O  O25  1  0.25032000  0.00000000  0.74968000  1.0
  O  O26  1  0.25245600  0.50000000  0.25245600  1.0
  O  O27  1  0.25245600  0.50000000  0.74754400  1.0
  O  O28  1  0.74968000  0.00000000  0.25032000  1.0
  O  O29  1  0.74968000  0.00000000  0.74968000  1.0
  O  O30  1  0.74754400  0.50000000  0.25245600  1.0
  O  O31  1  0.74754400  0.50000000  0.74754400  1.0
  O  O32  1  0.25245600  0.74754400  0.50000000  1.0
  O  O33  1  0.25032000  0.74968000  0.00000000  1.0
  O  O34  1  0.25245600  0.25245600  0.50000000  1.0
  O  O35  1  0.25032000  0.25032000  0.00000000  1.0
  O  O36  1  0.74754400  0.74754400  0.50000000  1.0
  O  O37  1  0.74968000  0.74968000  0.00000000  1.0
  O  O38  1  0.74754400  0.25245600  0.50000000  1.0
  O  O39  1  0.74968000  0.25032000  0.00000000  1.0

Get direct link