Sr6Ca2Fe5(CoO8)3

High-Entropy Materials HEA

MP-ID: mp-1076457 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Sr6Ca2Fe5(CoO8)3

MP-ID

mp-1076457

Elements

Sites

Density

5.1542

g/cm³

Volume

465.82

Å³

Cell a

7.7491

Cell b

7.7300

Cell c

7.7766

α Angle

89.94

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	7.7491	3.6	(1,0,0)
16.16	5.4851	1.8	(0,1,1)
16.18	5.4796	2.5	(0,1,-1)
19.83	4.4770	2.9	(1,1,1)
19.84	4.4740	2.9	(1,1,-1)
25.63	3.4753	1.8	(1,0,2)
25.76	3.4587	1.8	(1,2,0)
28.20	3.1646	1.6	(2,1,1)
28.21	3.1636	1.2	(2,1,-1)
32.63	2.7446	100.0	(2,0,2)
32.65	2.7425	49.8	(0,2,2)
32.68	2.7398	49.7	(0,2,-2)
32.73	2.7363	99.1	(2,2,0)
40.29	2.2385	15.8	(2,2,2)
40.32	2.2370	15.8	(2,2,-2)
46.72	1.9442	40.7	(0,0,4)
46.90	1.9373	40.0	(4,0,0)
47.02	1.9325	39.6	(0,4,0)
58.19	1.5854	18.5	(2,2,4)
58.23	1.5843	18.5	(2,2,-4)
58.31	1.5823	18.4	(4,2,2)
58.34	1.5818	18.4	(4,2,-2)
58.38	1.5806	18.2	(2,4,2)
58.43	1.5796	18.2	(2,4,-2)

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Energy Properties

Formation Energy/atom

-2.11307

eV/atom

Energy/atom

-7.02975

eV/atom

Energy above Hull

0.0386

eV/atom

Uncorrected Energy

-6.2127

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.0036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.8338

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.064050

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

20.3015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0354

smaller = more stable mixing

VEC

4.475

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.296

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjglq aaaczckq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076457

Reference Citation

The crystal structure and related material properties of Sr6Ca2Fe5(CoO8)3 were obtained from the Materials Project database (MP-ID: mp-1076457, 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_Sr6Ca2Fe5(CoO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74909300
_cell_length_b   7.72996700
_cell_length_c   7.77663983
_cell_angle_alpha   89.94315099
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Ca2Fe5(CoO8)3
_chemical_formula_sum   'Sr6 Ca2 Fe5 Co3 O24'
_cell_volume   465.82230968
_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  0.74853600  0.74637400  0.25227600  1.0
  Sr  Sr1  1  0.74850700  0.74608200  0.74742800  1.0
  Sr  Sr2  1  0.25130000  0.74638000  0.74757400  1.0
  Sr  Sr3  1  0.74850700  0.25391800  0.25257200  1.0
  Sr  Sr4  1  0.74853600  0.25362600  0.74772400  1.0
  Sr  Sr5  1  0.25130000  0.25362000  0.25242600  1.0
  Ca  Ca6  1  0.25188400  0.74365000  0.25290300  1.0
  Ca  Ca7  1  0.25188400  0.25635000  0.74709700  1.0
  Fe  Fe8  1  0.00141500  0.00000000  0.00000000  1.0
  Fe  Fe9  1  0.00251200  0.00000000  0.50000000  1.0
  Fe  Fe10  1  0.49868200  0.00000000  0.00000000  1.0
  Fe  Fe11  1  0.00089600  0.50000000  0.00000000  1.0
  Fe  Fe12  1  0.49889800  0.50000000  0.00000000  1.0
  Co  Co13  1  0.49831500  0.00000000  0.50000000  1.0
  Co  Co14  1  0.00137800  0.50000000  0.50000000  1.0
  Co  Co15  1  0.49831700  0.50000000  0.50000000  1.0
  O  O16  1  0.00354200  0.75017100  0.00180200  1.0
  O  O17  1  0.00422900  0.74656000  0.49829300  1.0
  O  O18  1  0.49634600  0.74798800  0.00176700  1.0
  O  O19  1  0.49620100  0.73700700  0.49808100  1.0
  O  O20  1  0.00354200  0.24982900  0.99819800  1.0
  O  O21  1  0.00422900  0.25344000  0.50170700  1.0
  O  O22  1  0.49634600  0.25201200  0.99823300  1.0
  O  O23  1  0.49620100  0.26299300  0.50191900  1.0
  O  O24  1  0.75033700  0.00000000  0.00000000  1.0
  O  O25  1  0.73532900  0.00000000  0.50000000  1.0
  O  O26  1  0.24964300  0.00000000  0.00000000  1.0
  O  O27  1  0.26454100  0.00000000  0.50000000  1.0
  O  O28  1  0.74961700  0.50000000  0.00000000  1.0
  O  O29  1  0.75032100  0.50000000  0.50000000  1.0
  O  O30  1  0.25005900  0.50000000  0.00000000  1.0
  O  O31  1  0.24939700  0.50000000  0.50000000  1.0
  O  O32  1  0.00363600  0.99826100  0.25232300  1.0
  O  O33  1  0.00363600  0.00173900  0.74767700  1.0
  O  O34  1  0.49606100  0.99691600  0.25237600  1.0
  O  O35  1  0.49606100  0.00308400  0.74762400  1.0
  O  O36  1  0.00463700  0.50221500  0.25676800  1.0
  O  O37  1  0.00463700  0.49778500  0.74323200  1.0
  O  O38  1  0.49529400  0.50185700  0.25039100  1.0
  O  O39  1  0.49529400  0.49814300  0.74960900  1.0

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