Sr4Ca4Mn7FeO24
High-Entropy Materials HEAMP-ID: mp-1076359 · Space group: Cm (#8)
Basic Information
Formula
Sr4Ca4Mn7FeO24
MP-ID
mp-1076359
Elements
5
Sites
40
Density
4.8399
g/cm³
Volume
458.10
ų
Cell a
7.7091
Å
Cell b
7.7091
Å
Cell c
7.7082
Å
α Angle
89.99
°
β Angle
89.99
°
γ Angle
90.00
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 11.48 | 7.7082 | 5.1 | (0,0,1) |
| 16.26 | 5.4515 | 5.5 | (1,0,1) |
| 16.26 | 5.4502 | 5.4 | (1,0,-1) |
| 19.95 | 4.4513 | 1.9 | (1,1,1) |
| 19.95 | 4.4508 | 3.9 | (1,-1,1) |
| 19.95 | 4.4499 | 1.9 | (1,1,-1) |
| 23.07 | 3.8546 | 2.2 | (2,0,0) |
| 23.08 | 3.8541 | 1.1 | (0,0,2) |
| 25.84 | 3.4479 | 2.3 | (2,0,1) |
| 25.85 | 3.4472 | 2.3 | (2,0,-1) |
| 28.36 | 3.1475 | 1.8 | (2,1,1) |
| 28.36 | 3.1474 | 1.9 | (2,-1,1) |
| 28.36 | 3.1471 | 1.8 | (2,-1,-1) |
| 28.36 | 3.1467 | 1.9 | (2,1,-1) |
| 32.86 | 2.7257 | 100.0 | (2,0,2) |
| 32.86 | 2.7257 | 50.0 | (2,-2,0) |
| 32.86 | 2.7255 | 50.0 | (2,2,0) |
| 32.87 | 2.7251 | 99.9 | (2,0,-2) |
| 34.91 | 2.5698 | 1.1 | (2,-2,1) |
| 36.87 | 2.4376 | 1.1 | (3,0,-1) |
| 36.88 | 2.4374 | 1.1 | (1,0,-3) |
| 40.53 | 2.2256 | 8.1 | (2,2,2) |
| 40.54 | 2.2254 | 16.2 | (2,-2,2) |
| 40.55 | 2.2249 | 8.1 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-2.40382
eV/atom
Energy/atom
-7.55750
eV/atom
Energy above Hull
0.0817
eV/atom
Uncorrected Energy
-6.7970
eV/atom
Volume/atom
11.45
ų
c/a Ratio
0.9999
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.1299
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.059220
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
1.1643
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6796
J/mol·K
Ω Parameter
9.1807
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.588%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0765
smaller = more stable mixing
VEC
4.225
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.591
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7234
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076359
Reference Citation
The crystal structure and related material properties of Sr4Ca4Mn7FeO24 were obtained from the Materials Project database (MP-ID: mp-1076359, 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_Sr4Ca4Mn7FeO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70911784
_cell_length_b 7.70911784
_cell_length_c 7.70816145
_cell_angle_alpha 89.98616666
_cell_angle_beta 89.98616666
_cell_angle_gamma 90.00413072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4Mn7FeO24
_chemical_formula_sum 'Sr4 Ca4 Mn7 Fe1 O24'
_cell_volume 458.09984503
_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 0.24988800 0.75014700 0.75008400 1.0
Sr Sr1 1 0.24982200 0.24982200 0.75010800 1.0
Sr Sr2 1 0.75014700 0.24988800 0.75008400 1.0
Sr Sr3 1 0.75018200 0.75018200 0.24989900 1.0
Ca Ca4 1 0.24989000 0.75008100 0.24998500 1.0
Ca Ca5 1 0.24994300 0.24994300 0.25001400 1.0
Ca Ca6 1 0.75005200 0.75005200 0.74997600 1.0
Ca Ca7 1 0.75008100 0.24989000 0.24998500 1.0
Mn Mn8 1 0.99996200 0.50004100 0.00116500 1.0
Mn Mn9 1 0.99998300 0.99998300 0.49904400 1.0
Mn Mn10 1 0.99995000 0.50006300 0.49901700 1.0
Mn Mn11 1 0.50004100 0.99996200 0.00116500 1.0
Mn Mn12 1 0.50007100 0.50007100 0.00105900 1.0
Mn Mn13 1 0.50006300 0.99995000 0.49901700 1.0
Mn Mn14 1 0.50005800 0.50005800 0.49900900 1.0
Fe Fe15 1 0.99998100 0.99998100 0.00120800 1.0
O O16 1 0.25475200 0.99997100 0.00501800 1.0
O O17 1 0.25065200 0.50004200 0.00560100 1.0
O O18 1 0.25062600 0.99994200 0.49446500 1.0
O O19 1 0.25007400 0.50001300 0.49444500 1.0
O O20 1 0.74524600 0.00002500 0.00088300 1.0
O O21 1 0.74933200 0.49995500 0.00053200 1.0
O O22 1 0.74935200 0.00005100 0.49926800 1.0
O O23 1 0.74992400 0.49998800 0.49941400 1.0
O O24 1 0.99788200 0.99788200 0.74530600 1.0
O O25 1 0.99741300 0.50244500 0.74932100 1.0
O O26 1 0.00199300 0.00199300 0.25480000 1.0
O O27 1 0.00253300 0.49763300 0.25060200 1.0
O O28 1 0.50244500 0.99741300 0.74932100 1.0
O O29 1 0.50255600 0.50255600 0.74992800 1.0
O O30 1 0.49763300 0.00253300 0.25060200 1.0
O O31 1 0.49748700 0.49748700 0.25005100 1.0
O O32 1 0.00002500 0.74524600 0.00088300 1.0
O O33 1 0.99997100 0.25475200 0.00501800 1.0
O O34 1 0.00005100 0.74935200 0.49926800 1.0
O O35 1 0.99994200 0.25062600 0.49446500 1.0
O O36 1 0.49995500 0.74933200 0.00053200 1.0
O O37 1 0.50004200 0.25065200 0.00560100 1.0
O O38 1 0.49998800 0.74992400 0.49941400 1.0
O O39 1 0.50001300 0.25007400 0.49444500 1.0
