Sr3Ca5Mn3Fe5O24
High-Entropy Materials HEAMP-ID: mp-1076854 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5Mn3Fe5O24
MP-ID
mp-1076854
Elements
5
Sites
40
Density
4.6488
g/cm³
Volume
461.24
ų
Cell a
7.7110
Å
Cell b
7.7155
Å
Cell c
7.7527
Å
α Angle
90.03
°
β Angle
90.03
°
γ Angle
90.01
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.41 | 7.7527 | 2.5 | (0,0,1) |
| 11.47 | 7.7155 | 2.4 | (0,1,0) |
| 11.48 | 7.7110 | 22.2 | (1,0,0) |
| 16.20 | 5.4702 | 1.5 | (0,1,-1) |
| 16.21 | 5.4688 | 1.5 | (1,0,-1) |
| 16.21 | 5.4673 | 1.5 | (0,1,1) |
| 16.22 | 5.4656 | 1.5 | (1,0,1) |
| 16.25 | 5.4548 | 1.3 | (1,-1,0) |
| 16.25 | 5.4534 | 1.6 | (1,1,0) |
| 19.90 | 4.4621 | 1.1 | (1,1,-1) |
| 19.90 | 4.4613 | 1.0 | (1,-1,-1) |
| 19.90 | 4.4611 | 1.1 | (1,-1,1) |
| 19.91 | 4.4588 | 1.0 | (1,1,1) |
| 22.94 | 3.8763 | 7.0 | (0,0,2) |
| 23.05 | 3.8577 | 6.9 | (0,2,0) |
| 23.07 | 3.8555 | 6.7 | (2,0,0) |
| 25.72 | 3.4642 | 5.8 | (1,0,-2) |
| 25.73 | 3.4625 | 5.8 | (1,0,2) |
| 25.82 | 3.4504 | 5.8 | (1,-2,0) |
| 25.83 | 3.4497 | 5.8 | (1,2,0) |
| 32.74 | 2.7351 | 100.0 | (0,2,-2) |
| 32.75 | 2.7344 | 99.9 | (2,0,-2) |
| 32.76 | 2.7337 | 99.8 | (0,2,2) |
| 32.77 | 2.7328 | 99.7 | (2,0,2) |
Energy Properties
Formation Energy/atom
-2.28509
eV/atom
Energy/atom
-7.37740
eV/atom
Energy above Hull
0.0572
eV/atom
Uncorrected Energy
-6.5581
eV/atom
Volume/atom
11.53
ų
c/a Ratio
1.0054
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
31.6057
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.068520
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
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
4.0924
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.505%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0509
smaller = more stable mixing
VEC
4.325
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.459
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7549
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076854
Reference Citation
The crystal structure and related material properties of Sr3Ca5Mn3Fe5O24 were obtained from the Materials Project database (MP-ID: mp-1076854, 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…
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Raw CIF Data
# generated using pymatgen
data_Sr3Ca5Mn3Fe5O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71103200
_cell_length_b 7.71548725
_cell_length_c 7.75268640
_cell_angle_alpha 90.03004104
_cell_angle_beta 90.03355261
_cell_angle_gamma 90.01451055
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Mn3Fe5O24
_chemical_formula_sum 'Sr3 Ca5 Mn3 Fe5 O24'
_cell_volume 461.24102831
_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 0.25004000 0.74988400 0.25126300 1.0
Sr Sr1 1 0.25001600 0.74997600 0.74874200 1.0
Sr Sr2 1 0.25006100 0.25005500 0.74858900 1.0
Ca Ca3 1 0.74969200 0.74956900 0.25202200 1.0
Ca Ca4 1 0.74966700 0.74952500 0.74797100 1.0
Ca Ca5 1 0.25035900 0.25036200 0.25191200 1.0
Ca Ca6 1 0.74962500 0.25043700 0.25197300 1.0
Ca Ca7 1 0.74968600 0.25044200 0.74808100 1.0
Mn Mn8 1 0.50214400 0.00111500 0.49914800 1.0
Mn Mn9 1 0.99703000 0.49927700 0.49917900 1.0
Mn Mn10 1 0.50228100 0.49916500 0.49927700 1.0
Fe Fe11 1 0.99738300 0.00090400 0.00090400 1.0
Fe Fe12 1 0.99743300 0.00088000 0.49919800 1.0
Fe Fe13 1 0.50241300 0.00081100 0.00089400 1.0
Fe Fe14 1 0.99772700 0.49921800 0.00086600 1.0
Fe Fe15 1 0.50241800 0.49916900 0.00101700 1.0
O O16 1 0.99259100 0.75163800 0.00099800 1.0
O O17 1 0.99234800 0.74615100 0.49907600 1.0
O O18 1 0.50746200 0.74949900 0.00091400 1.0
O O19 1 0.50854000 0.74905600 0.49922600 1.0
O O20 1 0.99488200 0.24842400 0.00312800 1.0
O O21 1 0.99482200 0.25377000 0.49673600 1.0
O O22 1 0.50508900 0.25044400 0.00311800 1.0
O O23 1 0.50518000 0.25085500 0.49629200 1.0
O O24 1 0.24825200 0.00333000 0.00333800 1.0
O O25 1 0.25389500 0.00343600 0.49653400 1.0
O O26 1 0.75149200 0.00103000 0.00104200 1.0
O O27 1 0.74633900 0.00098600 0.49898300 1.0
O O28 1 0.25051400 0.49661500 0.00334600 1.0
O O29 1 0.25100800 0.49600200 0.49612400 1.0
O O30 1 0.74959200 0.49900400 0.00097700 1.0
O O31 1 0.74916500 0.49928900 0.49913700 1.0
O O32 1 0.99473600 0.00322600 0.24762900 1.0
O O33 1 0.99236100 0.00095000 0.75250100 1.0
O O34 1 0.50546900 0.00336700 0.25278800 1.0
O O35 1 0.50797800 0.00090400 0.74713700 1.0
O O36 1 0.99471800 0.49658100 0.25274900 1.0
O O37 1 0.99217800 0.49904200 0.74720100 1.0
O O38 1 0.50538900 0.49655300 0.25280800 1.0
O O39 1 0.50802600 0.49905700 0.74718300 1.0
