Sr6Ca2Fe7CoO24
High-Entropy Materials HEAMP-ID: mp-1076399 · Space group: Cmm2 (#35)
Basic Information
Formula
Sr6Ca2Fe7CoO24
MP-ID
mp-1076399
Elements
5
Sites
40
Density
5.0934
g/cm³
Volume
469.37
ų
Cell a
7.7840
Å
Cell b
7.7840
Å
Cell c
7.7466
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.02
°
Space Group
Cmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.42 | 7.7466 | 1.9 | (0,0,1) |
| 16.10 | 5.5051 | 1.2 | (1,-1,0) |
| 19.78 | 4.4874 | 1.5 | (1,-1,1) |
| 19.79 | 4.4863 | 1.5 | (1,1,1) |
| 25.61 | 3.4777 | 1.8 | (2,0,1) |
| 32.53 | 2.7526 | 25.2 | (2,-2,0) |
| 32.54 | 2.7515 | 25.2 | (2,2,0) |
| 32.62 | 2.7454 | 100.0 | (2,0,2) |
| 40.19 | 2.2437 | 8.4 | (2,-2,2) |
| 40.20 | 2.2431 | 8.3 | (2,2,2) |
| 46.68 | 1.9460 | 41.0 | (4,0,0) |
| 46.91 | 1.9367 | 20.1 | (0,0,4) |
| 58.09 | 1.5878 | 18.7 | (4,-2,2) |
| 58.11 | 1.5874 | 18.7 | (4,2,2) |
| 58.25 | 1.5839 | 9.2 | (2,-2,4) |
| 58.26 | 1.5837 | 9.2 | (2,2,4) |
| 68.13 | 1.3763 | 5.8 | (4,-4,0) |
| 68.16 | 1.3758 | 5.8 | (4,4,0) |
| 68.33 | 1.3727 | 22.8 | (4,0,4) |
| 77.56 | 1.2309 | 4.0 | (6,-2,0) |
| 77.58 | 1.2306 | 4.0 | (6,2,0) |
| 77.61 | 1.2302 | 7.9 | (6,0,2) |
| 77.97 | 1.2254 | 7.8 | (2,0,6) |
| 82.17 | 1.1731 | 1.5 | (6,-2,2) |
Energy Properties
Formation Energy/atom
-2.17723
eV/atom
Energy/atom
-7.16074
eV/atom
Energy above Hull
0.0240
eV/atom
Uncorrected Energy
-6.3128
eV/atom
Volume/atom
11.73
ų
c/a Ratio
0.9952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
32.1646
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.068530
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
1.1381
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4621
J/mol·K
Ω Parameter
9.1634
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.786%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0373
smaller = more stable mixing
VEC
4.425
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.627
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7071
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076399
Reference Citation
The crystal structure and related material properties of Sr6Ca2Fe7CoO24 were obtained from the Materials Project database (MP-ID: mp-1076399, 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_Sr6Ca2Fe7CoO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78395958
_cell_length_b 7.78395958
_cell_length_c 7.74663200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.02191236
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Fe7CoO24
_chemical_formula_sum 'Sr6 Ca2 Fe7 Co1 O24'
_cell_volume 469.36860523
_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 0.74994600 0.25005400 0.25195000 1.0
Sr Sr1 1 0.25005500 0.25005500 0.25193700 1.0
Sr Sr2 1 0.25009200 0.25009200 0.74818700 1.0
Sr Sr3 1 0.74994500 0.74994500 0.25193700 1.0
Sr Sr4 1 0.25005400 0.74994600 0.25195000 1.0
Sr Sr5 1 0.74990800 0.74990800 0.74818700 1.0
Ca Ca6 1 0.75026100 0.24973900 0.74758100 1.0
Ca Ca7 1 0.24973900 0.75026100 0.74758100 1.0
Fe Fe8 1 0.00000000 0.50000000 0.99875100 1.0
Fe Fe9 1 0.50000000 0.50000000 0.99770700 1.0
Fe Fe10 1 0.00000000 0.50000000 0.50117200 1.0
Fe Fe11 1 0.00000000 0.00000000 0.99879200 1.0
Fe Fe12 1 0.50000000 0.00000000 0.99875100 1.0
Fe Fe13 1 0.00000000 0.00000000 0.50141600 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50117200 1.0
Co Co15 1 0.50000000 0.50000000 0.50113300 1.0
O O16 1 0.99806800 0.24958100 0.99671100 1.0
O O17 1 0.50177100 0.25317900 0.99670900 1.0
O O18 1 0.99809300 0.24938100 0.50334700 1.0
O O19 1 0.50250600 0.25144400 0.50353100 1.0
O O20 1 0.00193200 0.75041900 0.99671100 1.0
O O21 1 0.49822900 0.74682100 0.99670900 1.0
O O22 1 0.00190700 0.75061900 0.50334700 1.0
O O23 1 0.49749400 0.74855600 0.50353100 1.0
O O24 1 0.00000000 0.50000000 0.25011700 1.0
O O25 1 0.50000000 0.50000000 0.26343800 1.0
O O26 1 0.00000000 0.50000000 0.74989700 1.0
O O27 1 0.50000000 0.50000000 0.73722000 1.0
O O28 1 0.00000000 0.00000000 0.24900800 1.0
O O29 1 0.50000000 0.00000000 0.25011700 1.0
O O30 1 0.00000000 0.00000000 0.75091400 1.0
O O31 1 0.50000000 0.00000000 0.74989700 1.0
O O32 1 0.74682100 0.49822900 0.99670900 1.0
O O33 1 0.25317900 0.50177100 0.99670900 1.0
O O34 1 0.74855600 0.49749400 0.50353100 1.0
O O35 1 0.25144400 0.50250600 0.50353100 1.0
O O36 1 0.75041900 0.00193200 0.99671100 1.0
O O37 1 0.24958100 0.99806800 0.99671100 1.0
O O38 1 0.75061900 0.00190700 0.50334700 1.0
O O39 1 0.24938100 0.99809300 0.50334700 1.0
