Sr2Ca6FeCo7O24

High-Entropy Materials HEA

MP-ID: mp-1076626 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sr2Ca6FeCo7O24

MP-ID

mp-1076626

Elements

Sites

Density

4.7415

g/cm³

Volume

444.10

Å³

Cell a

7.6140

Cell b

7.6140

Cell c

7.6604

α Angle

90.00

β Angle

90.00

γ Angle

90.07

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.62	7.6140	5.5	(1,0,0)
16.45	5.3872	1.3	(1,-1,0)
16.47	5.3807	1.8	(1,1,0)
23.22	3.8302	4.3	(0,0,2)
23.37	3.8070	8.5	(2,0,0)
26.04	3.4217	2.7	(1,0,2)
26.16	3.4067	1.4	(2,-1,0)
26.18	3.4035	1.3	(2,1,0)
28.60	3.1216	1.2	(1,-1,2)
33.18	2.7001	100.0	(2,0,2)
33.26	2.6936	24.8	(2,-2,0)
33.30	2.6903	24.7	(2,2,0)
35.26	2.5455	1.2	(2,-1,2)
35.28	2.5442	1.2	(2,1,2)
35.37	2.5380	1.1	(3,0,0)
40.96	2.2033	4.3	(2,-2,2)
41.00	2.2015	4.3	(2,2,2)
47.47	1.9151	22.9	(0,0,4)
47.78	1.9035	44.8	(4,0,0)
53.57	1.7108	1.2	(2,0,4)
53.78	1.7046	1.2	(4,0,2)
59.20	1.5608	8.9	(2,-2,4)
59.22	1.5602	8.9	(2,2,4)
59.38	1.5564	17.8	(4,-2,2)

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Energy Properties

Formation Energy/atom

-1.96923

eV/atom

Energy/atom

-6.78357

eV/atom

Energy above Hull

0.0916

eV/atom

Uncorrected Energy

-6.0283

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.0061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.5532

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057540

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

1.1381

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4621

J/mol·K

Ω Parameter

6.5151

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0236

smaller = more stable mixing

VEC

4.575

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.882

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgtb aaaczcik

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076626

Reference Citation

The crystal structure and related material properties of Sr2Ca6FeCo7O24 were obtained from the Materials Project database (MP-ID: mp-1076626, 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_Sr2Ca6FeCo7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61402256
_cell_length_b   7.61402256
_cell_length_c   7.66043100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.06917304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Ca6FeCo7O24
_chemical_formula_sum   'Sr2 Ca6 Fe1 Co7 O24'
_cell_volume   444.10044321
_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  0.25283100  0.25283100  0.74943800  1.0
  Sr  Sr1  1  0.25283100  0.25283100  0.25056200  1.0
  Ca  Ca2  1  0.74718800  0.25306100  0.74991400  1.0
  Ca  Ca3  1  0.74648000  0.74648000  0.74954900  1.0
  Ca  Ca4  1  0.25306100  0.74718800  0.74991400  1.0
  Ca  Ca5  1  0.74718800  0.25306100  0.25008600  1.0
  Ca  Ca6  1  0.74648000  0.74648000  0.25045100  1.0
  Ca  Ca7  1  0.25306100  0.74718800  0.25008600  1.0
  Fe  Fe8  1  0.99888400  0.99888400  0.00000000  1.0
  Co  Co9  1  0.50161900  0.99805900  0.00000000  1.0
  Co  Co10  1  0.99805900  0.50161900  0.00000000  1.0
  Co  Co11  1  0.50112500  0.50112500  0.00000000  1.0
  Co  Co12  1  0.99807600  0.99807600  0.50000000  1.0
  Co  Co13  1  0.50110300  0.99865600  0.50000000  1.0
  Co  Co14  1  0.99865600  0.50110300  0.50000000  1.0
  Co  Co15  1  0.50168800  0.50168800  0.50000000  1.0
  O  O16  1  0.99678200  0.99678200  0.73509000  1.0
  O  O17  1  0.50393900  0.99607800  0.75511000  1.0
  O  O18  1  0.99607800  0.50393900  0.75511000  1.0
  O  O19  1  0.50407400  0.50407400  0.74898800  1.0
  O  O20  1  0.99678200  0.99678200  0.26491000  1.0
  O  O21  1  0.50393900  0.99607800  0.24489000  1.0
  O  O22  1  0.99607800  0.50393900  0.24489000  1.0
  O  O23  1  0.50407400  0.50407400  0.25101200  1.0
  O  O24  1  0.99401100  0.25169800  0.00000000  1.0
  O  O25  1  0.50639500  0.24640900  0.00000000  1.0
  O  O26  1  0.99812400  0.74798200  0.00000000  1.0
  O  O27  1  0.50116900  0.75311600  0.00000000  1.0
  O  O28  1  0.99349900  0.25809900  0.50000000  1.0
  O  O29  1  0.50520400  0.25638100  0.50000000  1.0
  O  O30  1  0.99909400  0.74220700  0.50000000  1.0
  O  O31  1  0.50220400  0.74433100  0.50000000  1.0
  O  O32  1  0.74798200  0.99812400  0.00000000  1.0
  O  O33  1  0.25169800  0.99401100  0.00000000  1.0
  O  O34  1  0.75311600  0.50116900  0.00000000  1.0
  O  O35  1  0.24640900  0.50639500  0.00000000  1.0
  O  O36  1  0.74220700  0.99909400  0.50000000  1.0
  O  O37  1  0.25809900  0.99349900  0.50000000  1.0
  O  O38  1  0.74433100  0.50220400  0.50000000  1.0
  O  O39  1  0.25638100  0.50520400  0.50000000  1.0

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