SrCa7FeCo7O24

High-Entropy Materials HEA

MP-ID: mp-1076861 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

SrCa7FeCo7O24

MP-ID

mp-1076861

Elements

Sites

Density

4.6370

g/cm³

Volume

437.08

Å³

Cell a

7.5890

Cell b

7.5890

Cell c

7.5890

α Angle

89.97

β Angle

89.97

γ Angle

89.97

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
11.66	7.5890	3.0	(1,0,0)
16.52	5.3675	2.1	(1,1,0)
16.52	5.3650	1.5	(1,0,-1)
20.27	4.3809	1.3	(1,1,-1)
23.44	3.7945	28.5	(2,0,0)
26.25	3.3946	1.5	(2,1,0)
26.26	3.3933	1.6	(2,0,-1)
28.82	3.0980	1.4	(2,1,-1)
33.39	2.6838	100.0	(2,2,0)
33.40	2.6825	99.9	(2,0,-2)
41.19	2.1918	2.4	(2,2,2)
41.21	2.1904	7.1	(2,2,-2)
47.95	1.8973	94.6	(4,0,0)
54.03	1.6973	3.0	(4,0,2)
54.03	1.6973	1.5	(4,2,0)
54.05	1.6966	4.5	(4,0,-2)
59.66	1.5497	5.9	(2,2,4)
59.66	1.5497	11.8	(4,2,2)
59.70	1.5490	35.2	(4,2,-2)
59.71	1.5487	17.6	(4,-2,-2)
70.13	1.3419	16.8	(4,0,4)
70.13	1.3419	8.4	(4,4,0)
70.17	1.3413	25.2	(4,0,-4)
79.94	1.2001	4.9	(2,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.95755

eV/atom

Energy/atom

-6.77971

eV/atom

Energy above Hull

0.1066

eV/atom

Uncorrected Energy

-6.0245

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.4718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058280

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

1.1010

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1535

J/mol·K

Ω Parameter

5.4321

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0215

smaller = more stable mixing

VEC

4.575

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaackpfa aaaczjln aaadromg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076861

Reference Citation

The crystal structure and related material properties of SrCa7FeCo7O24 were obtained from the Materials Project database (MP-ID: mp-1076861, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SrCa7FeCo7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58903788
_cell_length_b   7.58903788
_cell_length_c   7.58903868
_cell_angle_alpha   89.97306618
_cell_angle_beta   89.97306618
_cell_angle_gamma   89.97307250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa7FeCo7O24
_chemical_formula_sum   'Sr1 Ca7 Fe1 Co7 O24'
_cell_volume   437.07912350
_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  0.75056600  0.75056600  0.75056600  1.0
  Ca  Ca1  1  0.24803200  0.24803200  0.75219400  1.0
  Ca  Ca2  1  0.75193800  0.24800400  0.75193800  1.0
  Ca  Ca3  1  0.24829300  0.24829300  0.24829300  1.0
  Ca  Ca4  1  0.75219400  0.24803200  0.24803200  1.0
  Ca  Ca5  1  0.24800400  0.75193800  0.75193800  1.0
  Ca  Ca6  1  0.24803200  0.75219400  0.24803200  1.0
  Ca  Ca7  1  0.75193800  0.75193800  0.24800400  1.0
  Fe  Fe8  1  0.00054700  0.00054700  0.00054700  1.0
  Co  Co9  1  0.49939000  0.00072500  0.00072500  1.0
  Co  Co10  1  0.00072500  0.00072500  0.49939000  1.0
  Co  Co11  1  0.49898400  0.00122600  0.49898400  1.0
  Co  Co12  1  0.00072500  0.49939000  0.00072500  1.0
  Co  Co13  1  0.49898400  0.49898400  0.00122600  1.0
  Co  Co14  1  0.00122600  0.49898400  0.49898400  1.0
  Co  Co15  1  0.49908500  0.49908500  0.49908500  1.0
  O  O16  1  0.00118400  0.25423200  0.00118400  1.0
  O  O17  1  0.49932800  0.24739600  0.00108600  1.0
  O  O18  1  0.00108600  0.24739600  0.49932800  1.0
  O  O19  1  0.49921500  0.25210500  0.49921500  1.0
  O  O20  1  0.00286600  0.74565100  0.00286600  1.0
  O  O21  1  0.49699900  0.75278500  0.00283400  1.0
  O  O22  1  0.00283400  0.75278500  0.49699900  1.0
  O  O23  1  0.49710600  0.74775000  0.49710600  1.0
  O  O24  1  0.00286600  0.00286600  0.74565100  1.0
  O  O25  1  0.49699900  0.00283400  0.75278500  1.0
  O  O26  1  0.00118400  0.00118400  0.25423200  1.0
  O  O27  1  0.49932800  0.00108600  0.24739600  1.0
  O  O28  1  0.00283400  0.49699900  0.75278500  1.0
  O  O29  1  0.49710600  0.49710600  0.74775000  1.0
  O  O30  1  0.00108600  0.49932800  0.24739600  1.0
  O  O31  1  0.49921500  0.49921500  0.25210500  1.0
  O  O32  1  0.25423200  0.00118400  0.00118400  1.0
  O  O33  1  0.74565100  0.00286600  0.00286600  1.0
  O  O34  1  0.24739600  0.00108600  0.49932800  1.0
  O  O35  1  0.75278500  0.00283400  0.49699900  1.0
  O  O36  1  0.24739600  0.49932800  0.00108600  1.0
  O  O37  1  0.75278500  0.49699900  0.00283400  1.0
  O  O38  1  0.25210500  0.49921500  0.49921500  1.0
  O  O39  1  0.74775000  0.49710600  0.49710600  1.0

Get direct link