Sr7CaFe7CoO24
High-Entropy Materials HEAMP-ID: mp-1076858 · Space group: R3m (#160)
Basic Information
Formula
Sr7CaFe7CoO24
MP-ID
mp-1076858
Elements
5
Sites
40
Density
5.2081
g/cm³
Volume
474.19
ų
Cell a
7.7980
Å
Cell b
7.7980
Å
Cell c
7.7980
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
90.01
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.35 | 7.7980 | 1.9 | (1,0,0) |
| 16.08 | 5.5136 | 1.2 | (1,1,0) |
| 32.47 | 2.7573 | 100.0 | (2,0,-2) |
| 32.48 | 2.7568 | 99.9 | (2,2,0) |
| 40.05 | 2.2512 | 18.1 | (2,2,-2) |
| 40.06 | 2.2507 | 6.0 | (2,2,2) |
| 46.59 | 1.9495 | 52.8 | (4,0,0) |
| 46.59 | 1.9495 | 26.4 | (0,0,4) |
| 57.93 | 1.5919 | 18.7 | (4,-2,-2) |
| 57.93 | 1.5918 | 24.9 | (4,2,-2) |
| 57.93 | 1.5918 | 12.5 | (2,-2,4) |
| 57.94 | 1.5915 | 18.7 | (4,2,2) |
| 68.00 | 1.3786 | 22.4 | (4,0,-4) |
| 68.01 | 1.3784 | 7.5 | (4,4,0) |
| 68.01 | 1.3784 | 15.0 | (4,0,4) |
| 77.40 | 1.2330 | 10.6 | (6,0,-2) |
| 77.40 | 1.2330 | 5.3 | (2,0,-6) |
| 77.41 | 1.2329 | 5.3 | (6,2,0) |
| 77.41 | 1.2329 | 10.6 | (6,0,2) |
| 81.95 | 1.1757 | 1.1 | (6,-2,-2) |
| 81.95 | 1.1756 | 3.4 | (6,2,-2) |
| 81.97 | 1.1755 | 1.1 | (6,2,2) |
| 86.45 | 1.1256 | 3.7 | (4,4,-4) |
| 86.45 | 1.1256 | 7.4 | (4,-4,4) |
Energy Properties
Formation Energy/atom
-2.18262
eV/atom
Energy/atom
-7.15830
eV/atom
Energy above Hull
0.0177
eV/atom
Uncorrected Energy
-6.3104
eV/atom
Volume/atom
11.85
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
31.1250
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.065640
μB/ų
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
18.1895
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.876%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0392
smaller = more stable mixing
VEC
4.425
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.305
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6841
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076858
Reference Citation
The crystal structure and related material properties of Sr7CaFe7CoO24 were obtained from the Materials Project database (MP-ID: mp-1076858, 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_Sr7CaFe7CoO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79804079
_cell_length_b 7.79804079
_cell_length_c 7.79804022
_cell_angle_alpha 90.00967828
_cell_angle_beta 90.00967828
_cell_angle_gamma 90.00967390
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaFe7CoO24
_chemical_formula_sum 'Sr7 Ca1 Fe7 Co1 O24'
_cell_volume 474.19443950
_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 0.74866500 0.25143400 0.74866500 1.0
Sr Sr1 1 0.74859900 0.25133400 0.25133400 1.0
Sr Sr2 1 0.74866500 0.74866500 0.25143400 1.0
Sr Sr3 1 0.25133400 0.25133400 0.74859900 1.0
Sr Sr4 1 0.25120400 0.25120400 0.25120400 1.0
Sr Sr5 1 0.25143400 0.74866500 0.74866500 1.0
Sr Sr6 1 0.25133400 0.74859900 0.25133400 1.0
Ca Ca7 1 0.74882700 0.74882700 0.74882700 1.0
Fe Fe8 1 0.50049500 0.99951500 0.99951500 1.0
Fe Fe9 1 0.50048800 0.99940600 0.50048800 1.0
Fe Fe10 1 0.50048800 0.50048800 0.99940600 1.0
Fe Fe11 1 0.99952100 0.99952100 0.99952100 1.0
Fe Fe12 1 0.99951500 0.99951500 0.50049500 1.0
Fe Fe13 1 0.99951500 0.50049500 0.99951500 1.0
Fe Fe14 1 0.99940600 0.50048800 0.50048800 1.0
Co Co15 1 0.50045000 0.50045000 0.50045000 1.0
O O16 1 0.74899200 0.99780800 0.99780800 1.0
O O17 1 0.75099700 0.99774800 0.50230200 1.0
O O18 1 0.75099700 0.50230200 0.99774800 1.0
O O19 1 0.74595700 0.50241400 0.50241400 1.0
O O20 1 0.25102200 0.99972800 0.99972800 1.0
O O21 1 0.24899900 0.99977600 0.50017200 1.0
O O22 1 0.24899900 0.50017200 0.99977600 1.0
O O23 1 0.25400700 0.50009700 0.50009700 1.0
O O24 1 0.50017200 0.24899900 0.99977600 1.0
O O25 1 0.50009700 0.25400700 0.50009700 1.0
O O26 1 0.50230200 0.75099700 0.99774800 1.0
O O27 1 0.50241400 0.74595700 0.50241400 1.0
O O28 1 0.99972800 0.25102200 0.99972800 1.0
O O29 1 0.99977600 0.24899900 0.50017200 1.0
O O30 1 0.99780800 0.74899200 0.99780800 1.0
O O31 1 0.99774800 0.75099700 0.50230200 1.0
O O32 1 0.50230200 0.99774800 0.75099700 1.0
O O33 1 0.50017200 0.99977600 0.24899900 1.0
O O34 1 0.50241400 0.50241400 0.74595700 1.0
O O35 1 0.50009700 0.50009700 0.25400700 1.0
O O36 1 0.99780800 0.99780800 0.74899200 1.0
O O37 1 0.99972800 0.99972800 0.25102200 1.0
O O38 1 0.99774800 0.50230200 0.75099700 1.0
O O39 1 0.99977600 0.50017200 0.24899900 1.0
