Sr7CaFe4(CoO6)4

High-Entropy Materials HEA

MP-ID: mp-1076747 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Sr7CaFe4(CoO6)4

MP-ID

mp-1076747

Elements

Sites

Density

5.3439

g/cm³

Volume

465.02

Å³

Cell a

7.7474

Cell b

7.7474

Cell c

7.7474

α Angle

90.02

β Angle

90.02

γ Angle

90.02

Space Group

R3m

Point Group

Crystal System

Trigonal

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	7.7474	1.8	(1,0,0)
16.18	5.4793	1.0	(1,0,-1)
32.69	2.7397	100.0	(2,0,-2)
32.70	2.7386	99.9	(2,2,0)
40.32	2.2368	17.1	(2,2,-2)
40.34	2.2356	5.7	(2,2,2)
46.91	1.9369	78.4	(4,0,0)
58.34	1.5817	18.7	(4,-2,-2)
58.35	1.5815	12.4	(4,2,-2)
58.35	1.5815	24.9	(4,-2,2)
58.37	1.5809	18.6	(4,2,2)
68.50	1.3698	14.8	(4,0,-4)
68.50	1.3698	7.4	(4,-4,0)
68.53	1.3693	7.4	(4,4,0)
68.53	1.3693	14.8	(4,0,4)
77.99	1.2251	15.9	(6,0,-2)
78.01	1.2248	15.9	(6,2,0)
82.59	1.1682	1.6	(6,-2,-2)
82.60	1.1680	2.1	(6,2,-2)
82.60	1.1680	1.1	(6,-2,2)
82.63	1.1677	1.6	(6,2,2)
87.15	1.1184	3.7	(4,4,-4)
87.15	1.1184	7.4	(4,-4,4)
87.21	1.1178	3.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.08192

eV/atom

Energy/atom

-6.95735

eV/atom

Energy above Hull

0.0381

eV/atom

Uncorrected Energy

-6.1558

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.3186

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060900

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

1.1643

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6796

J/mol·K

Ω Parameter

118.7731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0365

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7234

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjgxb aaadzgbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076747

Reference Citation

The crystal structure and related material properties of Sr7CaFe4(CoO6)4 were obtained from the Materials Project database (MP-ID: mp-1076747, 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_Sr7CaFe4(CoO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74741983
_cell_length_b   7.74741983
_cell_length_c   7.74742015
_cell_angle_alpha   90.02209512
_cell_angle_beta   90.02209512
_cell_angle_gamma   90.02208892
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7CaFe4(CoO6)4
_chemical_formula_sum   'Sr7 Ca1 Fe4 Co4 O24'
_cell_volume   465.01953156
_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  0.24987400  0.24987400  0.75013300  1.0
  Sr  Sr1  1  0.75013400  0.24980000  0.75013400  1.0
  Sr  Sr2  1  0.75013300  0.24987400  0.24987400  1.0
  Sr  Sr3  1  0.24980000  0.75013400  0.75013400  1.0
  Sr  Sr4  1  0.75003900  0.75003900  0.75003900  1.0
  Sr  Sr5  1  0.24987400  0.75013300  0.24987400  1.0
  Sr  Sr6  1  0.75013400  0.75013400  0.24980000  1.0
  Ca  Ca7  1  0.24938400  0.24938400  0.24938400  1.0
  Fe  Fe8  1  0.00052100  0.00052100  0.00052100  1.0
  Fe  Fe9  1  0.49952200  0.00060300  0.00060300  1.0
  Fe  Fe10  1  0.00060300  0.00060300  0.49952200  1.0
  Fe  Fe11  1  0.00060300  0.49952200  0.00060300  1.0
  Co  Co12  1  0.49947500  0.00043200  0.49947500  1.0
  Co  Co13  1  0.49947500  0.49947500  0.00043200  1.0
  Co  Co14  1  0.00043200  0.49947500  0.49947500  1.0
  Co  Co15  1  0.49930400  0.49930400  0.49930400  1.0
  O  O16  1  0.00217900  0.24890900  0.00217900  1.0
  O  O17  1  0.49784200  0.25337900  0.00242700  1.0
  O  O18  1  0.00242700  0.25337900  0.49784200  1.0
  O  O19  1  0.49806400  0.24620600  0.49806400  1.0
  O  O20  1  0.00031200  0.75110800  0.00031200  1.0
  O  O21  1  0.49957200  0.74671000  0.00022400  1.0
  O  O22  1  0.00022400  0.74671000  0.49957200  1.0
  O  O23  1  0.49939600  0.75426400  0.49939600  1.0
  O  O24  1  0.00031200  0.00031200  0.75110800  1.0
  O  O25  1  0.49957200  0.00022400  0.74671000  1.0
  O  O26  1  0.00217900  0.00217900  0.24890900  1.0
  O  O27  1  0.49784200  0.00242700  0.25337900  1.0
  O  O28  1  0.00022400  0.49957200  0.74671000  1.0
  O  O29  1  0.49939600  0.49939600  0.75426400  1.0
  O  O30  1  0.00242700  0.49784200  0.25337900  1.0
  O  O31  1  0.49806400  0.49806400  0.24620600  1.0
  O  O32  1  0.24890900  0.00217900  0.00217900  1.0
  O  O33  1  0.75110800  0.00031200  0.00031200  1.0
  O  O34  1  0.25337900  0.00242700  0.49784200  1.0
  O  O35  1  0.74671000  0.00022400  0.49957200  1.0
  O  O36  1  0.25337900  0.49784200  0.00242700  1.0
  O  O37  1  0.74671000  0.49957200  0.00022400  1.0
  O  O38  1  0.24620600  0.49806400  0.49806400  1.0
  O  O39  1  0.75426400  0.49939600  0.49939600  1.0

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