Sr4Ca4FeCo7O24

High-Entropy Materials HEA

MP-ID: mp-1075997 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr4Ca4FeCo7O24

MP-ID

mp-1075997

Elements

Sites

Density

4.9559

g/cm³

Volume

456.74

Å³

Cell a

7.7534

Cell b

7.7534

Cell c

7.5977

α Angle

89.90

β Angle

89.90

γ Angle

89.99

Space Group

Point Group

Crystal System

Monoclinic

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
11.65	7.5977	4.3	(0,0,1)
16.32	5.4311	5.4	(1,0,1)
16.35	5.4221	4.6	(1,0,-1)
19.95	4.4510	1.8	(1,1,1)
19.97	4.4457	3.5	(1,-1,1)
19.99	4.4411	1.8	(1,1,-1)
22.94	3.8767	4.7	(2,0,0)
23.42	3.7989	2.2	(0,0,2)
25.78	3.4555	2.2	(2,0,1)
25.82	3.4509	2.2	(2,0,-1)
28.27	3.1573	1.6	(2,1,1)
28.28	3.1552	1.7	(2,-1,1)
28.30	3.1534	1.6	(2,-1,-1)
28.31	3.1520	1.9	(2,1,-1)
32.66	2.7414	51.1	(2,2,0)
32.67	2.7411	51.2	(2,-2,0)
32.99	2.7156	100.0	(2,0,2)
33.04	2.7111	99.6	(2,0,-2)
34.79	2.5784	1.0	(2,-2,1)
36.75	2.4456	1.2	(3,0,-1)
37.33	2.4086	1.1	(1,0,3)
40.53	2.2255	5.9	(2,2,2)
40.59	2.2228	11.7	(2,-2,2)
40.63	2.2206	5.8	(2,2,-2)

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Energy Properties

Formation Energy/atom

-1.97410

eV/atom

Energy/atom

-6.77278

eV/atom

Energy above Hull

0.0797

eV/atom

Uncorrected Energy

-6.0175

eV/atom

Volume/atom

11.42

Å³

c/a Ratio

0.9799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.4114

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060010

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

1.1643

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6796

J/mol·K

Ω Parameter

9.8461

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0276

smaller = more stable mixing

VEC

4.575

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.594

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7234

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfvg aaaczbke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1075997

Reference Citation

The crystal structure and related material properties of Sr4Ca4FeCo7O24 were obtained from the Materials Project database (MP-ID: mp-1075997, 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_Sr4Ca4FeCo7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75343719
_cell_length_b   7.75343719
_cell_length_c   7.59774498
_cell_angle_alpha   89.90478315
_cell_angle_beta   89.90478315
_cell_angle_gamma   89.99186939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Ca4FeCo7O24
_chemical_formula_sum   'Sr4 Ca4 Fe1 Co7 O24'
_cell_volume   456.74316251
_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
  Sr  Sr0  1  0.74591800  0.25378800  0.75194500  1.0
  Sr  Sr1  1  0.74599200  0.74599200  0.75222500  1.0
  Sr  Sr2  1  0.25378800  0.74591800  0.75194500  1.0
  Sr  Sr3  1  0.25393400  0.25393400  0.24860100  1.0
  Ca  Ca4  1  0.74405800  0.25719200  0.24391200  1.0
  Ca  Ca5  1  0.74275200  0.74275200  0.24528200  1.0
  Ca  Ca6  1  0.25664700  0.25664700  0.75537800  1.0
  Ca  Ca7  1  0.25719200  0.74405800  0.24391200  1.0
  Fe  Fe8  1  0.99996000  0.99996000  0.00162000  1.0
  Co  Co9  1  0.99997100  0.49991700  0.00143200  1.0
  Co  Co10  1  0.00021900  0.00021900  0.49918700  1.0
  Co  Co11  1  0.00008800  0.50017600  0.49831900  1.0
  Co  Co12  1  0.49991700  0.99997100  0.00143200  1.0
  Co  Co13  1  0.49972200  0.49972200  0.00081300  1.0
  Co  Co14  1  0.50017600  0.00008800  0.49831900  1.0
  Co  Co15  1  0.49992600  0.49992600  0.49829100  1.0
  O  O16  1  0.75147400  0.99910600  0.00560300  1.0
  O  O17  1  0.74570400  0.49918100  0.00695100  1.0
  O  O18  1  0.73523600  0.00089200  0.49624500  1.0
  O  O19  1  0.74422300  0.50120600  0.49095100  1.0
  O  O20  1  0.24822400  0.99972300  0.00257900  1.0
  O  O21  1  0.25420600  0.50151700  0.00243200  1.0
  O  O22  1  0.26502900  0.99905600  0.49853700  1.0
  O  O23  1  0.25598800  0.49949500  0.49907600  1.0
  O  O24  1  0.00287800  0.00287800  0.73337900  1.0
  O  O25  1  0.00193800  0.49785400  0.76370900  1.0
  O  O26  1  0.99774400  0.99774400  0.26738200  1.0
  O  O27  1  0.99849500  0.50129000  0.23713400  1.0
  O  O28  1  0.49785400  0.00193800  0.76370900  1.0
  O  O29  1  0.49713900  0.49713900  0.75041800  1.0
  O  O30  1  0.50129000  0.99849500  0.23713400  1.0
  O  O31  1  0.50214400  0.50214400  0.24977200  1.0
  O  O32  1  0.99972300  0.24822400  0.00257900  1.0
  O  O33  1  0.99910600  0.75147400  0.00560300  1.0
  O  O34  1  0.99905600  0.26502900  0.49853700  1.0
  O  O35  1  0.00089200  0.73523600  0.49624500  1.0
  O  O36  1  0.50151700  0.25420600  0.00243200  1.0
  O  O37  1  0.49918100  0.74570400  0.00695100  1.0
  O  O38  1  0.49949500  0.25598800  0.49907600  1.0
  O  O39  1  0.50120600  0.74422300  0.49095100  1.0

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