Sr6Ca2MnFe7O24
High-Entropy Materials HEAMP-ID: mp-1075969 · Space group: Cmm2 (#35)
Basic Information
Formula
Sr6Ca2MnFe7O24
MP-ID
mp-1075969
Elements
5
Sites
40
Density
5.0360
g/cm³
Volume
473.41
ų
Cell a
7.7948
Å
Cell b
7.7948
Å
Cell c
7.7915
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 11.36 | 7.7915 | 2.1 | (0,0,1) |
| 16.08 | 5.5120 | 1.0 | (1,-1,0) |
| 16.08 | 5.5115 | 1.2 | (1,1,0) |
| 19.73 | 4.4999 | 1.5 | (1,-1,1) |
| 19.73 | 4.4996 | 1.5 | (1,1,1) |
| 25.56 | 3.4857 | 1.8 | (2,0,1) |
| 32.49 | 2.7560 | 25.0 | (2,-2,0) |
| 32.49 | 2.7558 | 25.0 | (2,2,0) |
| 32.50 | 2.7553 | 100.0 | (2,0,2) |
| 40.08 | 2.2499 | 8.7 | (2,-2,2) |
| 40.08 | 2.2498 | 8.7 | (2,2,2) |
| 46.61 | 1.9487 | 41.0 | (4,0,0) |
| 46.63 | 1.9479 | 20.4 | (0,0,4) |
| 57.96 | 1.5911 | 18.6 | (4,-2,2) |
| 57.97 | 1.5910 | 18.6 | (4,2,2) |
| 57.98 | 1.5907 | 9.3 | (2,-2,4) |
| 57.98 | 1.5906 | 9.3 | (2,2,4) |
| 68.03 | 1.3780 | 5.8 | (4,-4,0) |
| 68.04 | 1.3779 | 5.8 | (4,4,0) |
| 68.06 | 1.3777 | 23.0 | (4,0,4) |
| 77.44 | 1.2325 | 3.9 | (6,-2,0) |
| 77.44 | 1.2324 | 3.9 | (6,2,0) |
| 77.44 | 1.2324 | 7.9 | (6,0,2) |
| 77.47 | 1.2320 | 7.9 | (2,0,6) |
Energy Properties
Formation Energy/atom
-2.24172
eV/atom
Energy/atom
-7.27594
eV/atom
Energy above Hull
0.0213
eV/atom
Uncorrected Energy
-6.4272
eV/atom
Volume/atom
11.84
ų
c/a Ratio
0.9996
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
33.1459
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.070020
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
7.8126
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.781%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0444
smaller = more stable mixing
VEC
4.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.728
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-1075969
Reference Citation
The crystal structure and related material properties of Sr6Ca2MnFe7O24 were obtained from the Materials Project database (MP-ID: mp-1075969, 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_Sr6Ca2MnFe7O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79481777
_cell_length_b 7.79481777
_cell_length_c 7.79151100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00566537
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2MnFe7O24
_chemical_formula_sum 'Sr6 Ca2 Mn1 Fe7 O24'
_cell_volume 473.40584929
_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 0.74972200 0.25027800 0.25033500 1.0
Sr Sr1 1 0.25032400 0.25032400 0.25035400 1.0
Sr Sr2 1 0.25035500 0.25035500 0.74963500 1.0
Sr Sr3 1 0.74967600 0.74967600 0.25035400 1.0
Sr Sr4 1 0.25027800 0.74972100 0.25033500 1.0
Sr Sr5 1 0.74964500 0.74964500 0.74963500 1.0
Ca Ca6 1 0.74966800 0.25033200 0.74963100 1.0
Ca Ca7 1 0.25033200 0.74966800 0.74963100 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50075300 1.0
Fe Fe9 1 0.00000000 0.50000000 0.99920600 1.0
Fe Fe10 1 0.50000000 0.50000000 0.99903100 1.0
Fe Fe11 1 0.00000000 0.50000000 0.50083000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.99920800 1.0
Fe Fe13 1 0.50000000 0.00000000 0.99920600 1.0
Fe Fe14 1 0.00000000 0.00000000 0.50080100 1.0
Fe Fe15 1 0.50000000 0.00000000 0.50083000 1.0
O O16 1 0.99844400 0.25063400 0.99794000 1.0
O O17 1 0.50158700 0.24907700 0.99793700 1.0
O O18 1 0.99843900 0.24909000 0.50207500 1.0
O O19 1 0.50160300 0.25130100 0.50210400 1.0
O O20 1 0.00155600 0.74936600 0.99794000 1.0
O O21 1 0.49841300 0.75092300 0.99793700 1.0
O O22 1 0.00156100 0.75091000 0.50207500 1.0
O O23 1 0.49839700 0.74869900 0.50210400 1.0
O O24 1 0.00000000 0.50000000 0.24904300 1.0
O O25 1 0.50000000 0.50000000 0.25135600 1.0
O O26 1 0.00000000 0.50000000 0.75092200 1.0
O O27 1 0.50000000 0.50000000 0.74868900 1.0
O O28 1 0.00000000 0.00000000 0.25065900 1.0
O O29 1 0.50000000 0.00000000 0.24904300 1.0
O O30 1 0.00000000 0.00000000 0.74936400 1.0
O O31 1 0.50000000 0.00000000 0.75092200 1.0
O O32 1 0.75092300 0.49841300 0.99793700 1.0
O O33 1 0.24907700 0.50158700 0.99793700 1.0
O O34 1 0.74869900 0.49839700 0.50210400 1.0
O O35 1 0.25130100 0.50160300 0.50210400 1.0
O O36 1 0.74936600 0.00155600 0.99794000 1.0
O O37 1 0.25063400 0.99844400 0.99794000 1.0
O O38 1 0.75091000 0.00156100 0.50207500 1.0
O O39 1 0.24909000 0.99843900 0.50207500 1.0
