Sr5Ca3Fe2(CoO4)6

High-Entropy Materials HEA

MP-ID: mp-1076260 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sr5Ca3Fe2(CoO4)6

MP-ID

mp-1076260

Elements

Sites

Density

5.0955

g/cm³

Volume

458.71

Å³

Cell a

7.7338

Cell b

7.6794

Cell c

7.7236

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
11.46	7.7236	1.1	(0,0,1)
11.52	7.6794	8.8	(0,1,0)
16.22	5.4650	1.1	(1,0,1)
16.27	5.4493	1.1	(1,1,0)
25.80	3.4538	4.3	(2,1,0)
25.82	3.4506	2.2	(0,1,2)
25.83	3.4497	2.3	(0,1,-2)
32.77	2.7325	100.0	(2,0,2)
32.87	2.7247	99.2	(2,2,0)
32.89	2.7233	49.4	(0,2,2)
32.90	2.7224	49.4	(0,2,-2)
34.85	2.5746	2.1	(2,1,2)
34.85	2.5742	2.0	(2,1,-2)
35.05	2.5598	1.9	(0,3,0)
40.51	2.2266	13.4	(2,2,2)
40.52	2.2261	13.4	(2,2,-2)
47.00	1.9334	41.5	(4,0,0)
47.06	1.9309	40.7	(0,0,4)
47.35	1.9199	39.9	(0,4,0)
58.55	1.5765	18.4	(4,2,2)
58.56	1.5764	18.4	(4,2,-2)
58.59	1.5756	18.0	(2,2,4)
58.60	1.5752	18.0	(2,2,-4)
58.77	1.5711	18.0	(2,4,2)

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Energy Properties

Formation Energy/atom

-2.01228

eV/atom

Energy/atom

-6.83654

eV/atom

Energy above Hull

0.0643

eV/atom

Uncorrected Energy

-6.0658

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

0.9987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.4133

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057580

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

26.1755

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0306

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgel aaaefofv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076260

Reference Citation

The crystal structure and related material properties of Sr5Ca3Fe2(CoO4)6 were obtained from the Materials Project database (MP-ID: mp-1076260, 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_Sr5Ca3Fe2(CoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73377400
_cell_length_b   7.67944000
_cell_length_c   7.72361044
_cell_angle_alpha   89.98066800
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr5Ca3Fe2(CoO4)6
_chemical_formula_sum   'Sr5 Ca3 Fe2 Co6 O24'
_cell_volume   458.71333400
_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  0.50000000  0.25316500  0.24754200  1.0
  Sr  Sr1  1  0.00000000  0.25317100  0.24749000  1.0
  Sr  Sr2  1  0.50000000  0.25323900  0.75285200  1.0
  Sr  Sr3  1  0.00000000  0.25289500  0.75264100  1.0
  Sr  Sr4  1  0.50000000  0.74727800  0.75300700  1.0
  Ca  Ca5  1  0.50000000  0.74356800  0.24146300  1.0
  Ca  Ca6  1  0.00000000  0.74424700  0.24064600  1.0
  Ca  Ca7  1  0.00000000  0.74391000  0.75987300  1.0
  Fe  Fe8  1  0.24949600  0.99800300  0.00081700  1.0
  Fe  Fe9  1  0.75050400  0.99800300  0.00081700  1.0
  Co  Co10  1  0.24925600  0.50127400  0.00062000  1.0
  Co  Co11  1  0.75074400  0.50127400  0.00062000  1.0
  Co  Co12  1  0.24891500  0.99558100  0.49930200  1.0
  Co  Co13  1  0.75108500  0.99558100  0.49930200  1.0
  Co  Co14  1  0.24927000  0.50204100  0.49879400  1.0
  Co  Co15  1  0.75073000  0.50204100  0.49879400  1.0
  O  O16  1  0.24942900  0.99243800  0.25549200  1.0
  O  O17  1  0.75057100  0.99243800  0.25549200  1.0
  O  O18  1  0.24829700  0.50455400  0.23562400  1.0
  O  O19  1  0.75170300  0.50455400  0.23562400  1.0
  O  O20  1  0.24670700  0.99502000  0.74493100  1.0
  O  O21  1  0.75329300  0.99502000  0.74493100  1.0
  O  O22  1  0.24726600  0.50350400  0.76511100  1.0
  O  O23  1  0.75273400  0.50350400  0.76511100  1.0
  O  O24  1  0.24888000  0.25084300  0.00084700  1.0
  O  O25  1  0.75112000  0.25084300  0.00084700  1.0
  O  O26  1  0.24683200  0.74872500  0.00244400  1.0
  O  O27  1  0.75316800  0.74872500  0.00244400  1.0
  O  O28  1  0.24915700  0.26233200  0.49973000  1.0
  O  O29  1  0.75084300  0.26233200  0.49973000  1.0
  O  O30  1  0.24859800  0.73903100  0.49811200  1.0
  O  O31  1  0.75140200  0.73903100  0.49811200  1.0
  O  O32  1  0.50000000  0.99504700  0.00296400  1.0
  O  O33  1  0.00000000  0.99402600  0.00160700  1.0
  O  O34  1  0.50000000  0.50996300  0.00481100  1.0
  O  O35  1  0.00000000  0.51631000  0.00173200  1.0
  O  O36  1  0.50000000  0.99719300  0.49799900  1.0
  O  O37  1  0.00000000  0.99528400  0.49938900  1.0
  O  O38  1  0.50000000  0.50622500  0.49256800  1.0
  O  O39  1  0.00000000  0.50778500  0.49976900  1.0

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