Sr7CaFe5(CoO8)3

High-Entropy Materials HEA

MP-ID: mp-1076062 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr7CaFe5(CoO8)3

MP-ID

mp-1076062

Elements

Sites

Density

5.2952

g/cm³

Volume

468.33

Å³

Cell a

7.7645

Cell b

7.7645

Cell c

7.7684

α Angle

89.99

β Angle

89.99

γ Angle

90.01

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
11.39	7.7684	1.1	(0,0,1)
11.40	7.7645	1.9	(1,0,0)
16.14	5.4914	1.2	(1,0,-1)
32.61	2.7460	100.0	(2,0,2)
32.61	2.7457	100.0	(2,0,-2)
32.62	2.7454	50.0	(2,-2,0)
32.62	2.7449	49.9	(2,2,0)
40.22	2.2419	17.4	(2,-2,2)
40.23	2.2418	8.7	(2,2,2)
40.23	2.2415	8.7	(2,2,-2)
46.78	1.9421	39.3	(0,0,4)
46.80	1.9411	78.5	(4,0,0)
58.19	1.5855	18.6	(2,-2,4)
58.19	1.5855	9.3	(2,2,4)
58.19	1.5853	9.3	(2,2,-4)
58.20	1.5852	18.6	(4,-2,2)
58.20	1.5851	18.6	(4,-2,-2)
58.21	1.5850	18.6	(4,2,2)
58.21	1.5849	18.6	(4,2,-2)
68.32	1.3730	22.2	(4,0,4)
68.33	1.3729	22.2	(4,0,-4)
68.33	1.3727	11.1	(4,-4,0)
68.35	1.3724	11.1	(4,4,0)
77.75	1.2283	8.0	(2,0,6)

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Energy Properties

Formation Energy/atom

-2.11760

eV/atom

Energy/atom

-7.02645

eV/atom

Energy above Hull

0.0300

eV/atom

Uncorrected Energy

-6.2094

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.0005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.8714

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063780

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

1.1579

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6271

J/mol·K

Ω Parameter

44.9254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.881%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0374

smaller = more stable mixing

VEC

4.475

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7195

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjfxa aaadzhkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076062

Reference Citation

The crystal structure and related material properties of Sr7CaFe5(CoO8)3 were obtained from the Materials Project database (MP-ID: mp-1076062, 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_Sr7CaFe5(CoO8)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76446383
_cell_length_b   7.76446383
_cell_length_c   7.76841307
_cell_angle_alpha   89.99439939
_cell_angle_beta   89.99439939
_cell_angle_gamma   90.01175072
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7CaFe5(CoO8)3
_chemical_formula_sum   'Sr7 Ca1 Fe5 Co3 O24'
_cell_volume   468.33351712
_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  0.74840700  0.25160200  0.25208800  1.0
  Sr  Sr1  1  0.74847500  0.25159600  0.74786700  1.0
  Sr  Sr2  1  0.74843900  0.74843900  0.74776400  1.0
  Sr  Sr3  1  0.25160500  0.25160500  0.25205600  1.0
  Sr  Sr4  1  0.25151600  0.25151600  0.74791300  1.0
  Sr  Sr5  1  0.25160200  0.74840700  0.25208800  1.0
  Sr  Sr6  1  0.25159600  0.74847500  0.74786700  1.0
  Ca  Ca7  1  0.74842700  0.74842700  0.25179100  1.0
  Fe  Fe8  1  0.99941800  0.99941800  0.00059000  1.0
  Fe  Fe9  1  0.99903700  0.99903700  0.49946900  1.0
  Fe  Fe10  1  0.99944200  0.50057100  0.00077700  1.0
  Fe  Fe11  1  0.50057100  0.99944200  0.00077700  1.0
  Fe  Fe12  1  0.50058000  0.50058000  0.00094800  1.0
  Co  Co13  1  0.99936600  0.50042000  0.49946500  1.0
  Co  Co14  1  0.50042000  0.99936600  0.49946500  1.0
  Co  Co15  1  0.50074500  0.50074500  0.49963300  1.0
  O  O16  1  0.74934600  0.99764600  0.00231500  1.0
  O  O17  1  0.74208800  0.99747700  0.49753600  1.0
  O  O18  1  0.74834600  0.50235600  0.00248300  1.0
  O  O19  1  0.75017700  0.50271500  0.49744800  1.0
  O  O20  1  0.25066500  0.99958300  0.00047200  1.0
  O  O21  1  0.25812800  0.99979100  0.49973200  1.0
  O  O22  1  0.25168100  0.50047600  0.00034000  1.0
  O  O23  1  0.24964100  0.50039900  0.49942300  1.0
  O  O24  1  0.99958300  0.25066500  0.00047200  1.0
  O  O25  1  0.99979100  0.25812800  0.49973200  1.0
  O  O26  1  0.99764600  0.74934600  0.00231500  1.0
  O  O27  1  0.99747700  0.74208800  0.49753600  1.0
  O  O28  1  0.50047600  0.25168100  0.00034000  1.0
  O  O29  1  0.50039900  0.24964100  0.49942300  1.0
  O  O30  1  0.50235600  0.74834600  0.00248300  1.0
  O  O31  1  0.50271500  0.75017700  0.49744800  1.0
  O  O32  1  0.99770400  0.99770400  0.25276800  1.0
  O  O33  1  0.99952700  0.99952700  0.74719300  1.0
  O  O34  1  0.99746900  0.50260700  0.25342900  1.0
  O  O35  1  0.99956500  0.50023600  0.74661400  1.0
  O  O36  1  0.50260700  0.99746900  0.25342900  1.0
  O  O37  1  0.50023600  0.99956500  0.74661400  1.0
  O  O38  1  0.50205700  0.50205700  0.26008800  1.0
  O  O39  1  0.50067300  0.50067300  0.73980800  1.0

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