Sr6Ca2Fe3Co5O24

High-Entropy Materials HEA

MP-ID: mp-1076805 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Sr6Ca2Fe3Co5O24

MP-ID

mp-1076805

Elements

Sites

Density

5.2185

g/cm³

Volume

462.05

Å³

Cell a

7.7464

Cell b

7.6904

Cell c

7.7560

α Angle

89.98

β Angle

90.00

γ Angle

90.00

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
11.42	7.7464	3.7	(1,0,0)
16.23	5.4622	1.8	(0,1,1)
16.23	5.4598	2.4	(0,1,-1)
19.89	4.4640	2.9	(1,1,1)
19.90	4.4627	2.9	(1,1,-1)
25.69	3.4677	1.8	(1,0,2)
25.87	3.4442	1.7	(1,2,0)
28.25	3.1595	1.6	(2,1,1)
28.25	3.1590	1.2	(2,1,-1)
32.68	2.7405	100.0	(2,0,2)
32.79	2.7311	49.5	(0,2,2)
32.81	2.7299	49.5	(0,2,-2)
32.82	2.7288	98.8	(2,2,0)
40.41	2.2320	15.2	(2,2,2)
40.42	2.2314	15.2	(2,2,-2)
46.85	1.9390	40.2	(0,0,4)
46.92	1.9366	40.0	(4,0,0)
47.28	1.9226	39.0	(0,4,0)
58.37	1.5808	18.4	(2,2,4)
58.39	1.5804	18.4	(2,2,-4)
58.42	1.5797	18.4	(4,2,2)
58.43	1.5795	18.4	(4,2,-2)
58.65	1.5741	18.1	(2,4,2)
58.67	1.5737	18.1	(2,4,-2)

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Energy Properties

Formation Energy/atom

-2.05159

eV/atom

Energy/atom

-6.90144

eV/atom

Energy above Hull

0.0475

eV/atom

Uncorrected Energy

-6.1153

eV/atom

Volume/atom

11.55

Å³

c/a Ratio

1.0013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.2986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059080

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

1.1951

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9356

J/mol·K

Ω Parameter

405.7398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.796%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0335

smaller = more stable mixing

VEC

4.525

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgyx aaadzhat

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076805

Reference Citation

The crystal structure and related material properties of Sr6Ca2Fe3Co5O24 were obtained from the Materials Project database (MP-ID: mp-1076805, 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_Sr6Ca2Fe3Co5O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74635700
_cell_length_b   7.69044200
_cell_length_c   7.75600872
_cell_angle_alpha   89.97526001
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Ca2Fe3Co5O24
_chemical_formula_sum   'Sr6 Ca2 Fe3 Co5 O24'
_cell_volume   462.04796049
_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  0.24978200  0.74728000  0.75044000  1.0
  Sr  Sr1  1  0.24978700  0.74704800  0.24949600  1.0
  Sr  Sr2  1  0.75021600  0.74697500  0.24942900  1.0
  Sr  Sr3  1  0.24978700  0.25295200  0.75050400  1.0
  Sr  Sr4  1  0.24978200  0.25272000  0.24956000  1.0
  Sr  Sr5  1  0.75021600  0.25302500  0.75057100  1.0
  Ca  Ca6  1  0.75063400  0.74712300  0.75091800  1.0
  Ca  Ca7  1  0.75063400  0.25287700  0.24908200  1.0
  Fe  Fe8  1  0.99877900  0.00000000  0.00000000  1.0
  Fe  Fe9  1  0.99842900  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.50113500  0.00000000  0.00000000  1.0
  Co  Co11  1  0.50108100  0.00000000  0.50000000  1.0
  Co  Co12  1  0.99880900  0.50000000  0.00000000  1.0
  Co  Co13  1  0.99859300  0.50000000  0.50000000  1.0
  Co  Co14  1  0.50158600  0.50000000  0.00000000  1.0
  Co  Co15  1  0.50169000  0.50000000  0.50000000  1.0
  O  O16  1  0.99722300  0.73901900  0.99829900  1.0
  O  O17  1  0.99681900  0.74831000  0.50222500  1.0
  O  O18  1  0.50335700  0.74815600  0.99828400  1.0
  O  O19  1  0.50309700  0.73879000  0.50218800  1.0
  O  O20  1  0.99722300  0.26098100  0.00170100  1.0
  O  O21  1  0.99681900  0.25169000  0.49777500  1.0
  O  O22  1  0.50335700  0.25184400  0.00171600  1.0
  O  O23  1  0.50309700  0.26121000  0.49781200  1.0
  O  O24  1  0.24764600  0.00000000  0.00000000  1.0
  O  O25  1  0.25720600  0.00000000  0.50000000  1.0
  O  O26  1  0.75230000  0.00000000  0.00000000  1.0
  O  O27  1  0.74257900  0.00000000  0.50000000  1.0
  O  O28  1  0.25087500  0.50000000  0.00000000  1.0
  O  O29  1  0.23791000  0.50000000  0.50000000  1.0
  O  O30  1  0.74928600  0.50000000  0.00000000  1.0
  O  O31  1  0.76119300  0.50000000  0.50000000  1.0
  O  O32  1  0.99686100  0.99810000  0.75232500  1.0
  O  O33  1  0.99686100  0.00190000  0.24767500  1.0
  O  O34  1  0.50317500  0.99748200  0.74299200  1.0
  O  O35  1  0.50317500  0.00251800  0.25700800  1.0
  O  O36  1  0.99622900  0.50264400  0.74934700  1.0
  O  O37  1  0.99622900  0.49735600  0.25065300  1.0
  O  O38  1  0.50327100  0.50166400  0.76142100  1.0
  O  O39  1  0.50327100  0.49833600  0.23857900  1.0

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