SrCa7Fe2(CoO4)6

High-Entropy Materials HEA

MP-ID: mp-1076829 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

SrCa7Fe2(CoO4)6

MP-ID

mp-1076829

Elements

Sites

Density

4.5766

g/cm³

Volume

441.73

Å³

Cell a

7.6003

Cell b

7.6003

Cell c

7.6471

α Angle

90.00

β Angle

90.00

γ Angle

90.10

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
11.64	7.6003	1.5	(1,0,0)
16.44	5.3907	1.7	(1,0,1)
23.26	3.8236	7.1	(0,0,2)
23.41	3.8001	14.0	(2,0,0)
33.24	2.6954	100.0	(2,0,2)
33.32	2.6894	24.8	(2,-2,0)
33.37	2.6849	24.7	(2,2,0)
41.03	2.1997	3.7	(2,-2,2)
41.08	2.1973	3.7	(2,2,2)
47.56	1.9118	24.1	(0,0,4)
47.87	1.9001	47.0	(4,0,0)
53.67	1.7078	2.2	(2,0,4)
53.88	1.7016	2.2	(4,0,2)
53.91	1.7006	1.1	(4,-2,0)
53.99	1.6983	1.1	(4,2,0)
59.31	1.5582	8.9	(2,-2,4)
59.34	1.5573	8.9	(2,2,4)
59.49	1.5539	17.5	(4,-2,2)
59.56	1.5521	17.4	(4,2,2)
69.78	1.3477	25.4	(4,0,4)
69.96	1.3447	6.2	(4,-4,0)
70.10	1.3424	6.2	(4,4,0)
79.28	1.2084	7.3	(2,0,6)
79.75	1.2024	7.2	(6,0,2)

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Energy Properties

Formation Energy/atom

-1.99006

eV/atom

Energy/atom

-6.84564

eV/atom

Energy above Hull

0.0978

eV/atom

Uncorrected Energy

-6.0749

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

1.0062

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.4063

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059780

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

11.6719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0225

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7071

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacjhaa aaadzpjo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076829

Reference Citation

The crystal structure and related material properties of SrCa7Fe2(CoO4)6 were obtained from the Materials Project database (MP-ID: mp-1076829, 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_SrCa7Fe2(CoO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60028476
_cell_length_b   7.60028476
_cell_length_c   7.64712000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.09622837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa7Fe2(CoO4)6
_chemical_formula_sum   'Sr1 Ca7 Fe2 Co6 O24'
_cell_volume   441.73012860
_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  0.75214100  0.75214100  0.00000000  1.0
  Ca  Ca1  1  0.75483200  0.24536400  0.50000000  1.0
  Ca  Ca2  1  0.75474100  0.24556600  0.00000000  1.0
  Ca  Ca3  1  0.24524800  0.24524800  0.50000000  1.0
  Ca  Ca4  1  0.24544700  0.24544700  0.00000000  1.0
  Ca  Ca5  1  0.75472500  0.75472500  0.50000000  1.0
  Ca  Ca6  1  0.24536400  0.75483200  0.50000000  1.0
  Ca  Ca7  1  0.24556600  0.75474100  0.00000000  1.0
  Fe  Fe8  1  0.00079500  0.00079500  0.74935600  1.0
  Fe  Fe9  1  0.00079500  0.00079500  0.25064400  1.0
  Co  Co10  1  0.49931500  0.00095900  0.74906900  1.0
  Co  Co11  1  0.49931500  0.00095900  0.25093100  1.0
  Co  Co12  1  0.00095900  0.49931500  0.74906900  1.0
  Co  Co13  1  0.00095900  0.49931500  0.25093100  1.0
  Co  Co14  1  0.49904900  0.49904900  0.74903700  1.0
  Co  Co15  1  0.49904900  0.49904900  0.25096300  1.0
  O  O16  1  0.00112300  0.25127900  0.74902300  1.0
  O  O17  1  0.00112300  0.25127900  0.25097700  1.0
  O  O18  1  0.49921100  0.24325600  0.74920900  1.0
  O  O19  1  0.49921100  0.24325600  0.25079100  1.0
  O  O20  1  0.00336300  0.74887100  0.74619100  1.0
  O  O21  1  0.00336300  0.74887100  0.25380900  1.0
  O  O22  1  0.49665600  0.75719000  0.74670900  1.0
  O  O23  1  0.49665600  0.75719000  0.25329100  1.0
  O  O24  1  0.74887100  0.00336300  0.74619100  1.0
  O  O25  1  0.74887100  0.00336300  0.25380900  1.0
  O  O26  1  0.25127900  0.00112300  0.74902300  1.0
  O  O27  1  0.25127900  0.00112300  0.25097700  1.0
  O  O28  1  0.75719000  0.49665600  0.74670900  1.0
  O  O29  1  0.75719000  0.49665600  0.25329100  1.0
  O  O30  1  0.24325600  0.49921100  0.74920900  1.0
  O  O31  1  0.24325600  0.49921100  0.25079100  1.0
  O  O32  1  0.00113400  0.00113400  0.50000000  1.0
  O  O33  1  0.00327100  0.00327100  0.00000000  1.0
  O  O34  1  0.49910100  0.00105100  0.50000000  1.0
  O  O35  1  0.49538500  0.00376200  0.00000000  1.0
  O  O36  1  0.00105100  0.49910100  0.50000000  1.0
  O  O37  1  0.00376200  0.49538500  0.00000000  1.0
  O  O38  1  0.49933500  0.49933500  0.50000000  1.0
  O  O39  1  0.49675900  0.49675900  0.00000000  1.0

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