Sr3Ca5Mn4(FeO5)4
High-Entropy Materials HEAMP-ID: mp-1076450 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5Mn4(FeO5)4
MP-ID
mp-1076450
Elements
5
Sites
144
Density
4.2407
g/cm³
Volume
1,920.83
ų
Cell a
10.9955
Å
Cell b
11.1595
Å
Cell c
17.5060
Å
α Angle
108.59
°
β Angle
108.32
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 5.65 | 15.6542 | 15.3 | (0,0,1) |
| 8.41 | 10.5115 | 3.0 | (0,1,0) |
| 8.52 | 10.3751 | 1.4 | (1,0,-1) |
| 8.52 | 10.3735 | 1.3 | (1,0,0) |
| 11.30 | 7.8325 | 1.7 | (1,-1,0) |
| 11.30 | 7.8271 | 38.8 | (0,0,2) |
| 11.61 | 7.6226 | 1.5 | (0,1,-2) |
| 16.01 | 5.5369 | 1.1 | (1,-1,-2) |
| 16.01 | 5.5362 | 1.2 | (1,-1,2) |
| 16.87 | 5.2560 | 3.5 | (0,2,-2) |
| 16.87 | 5.2558 | 3.5 | (0,2,0) |
| 16.99 | 5.2181 | 1.5 | (0,0,3) |
| 22.71 | 3.9163 | 2.6 | (2,-2,0) |
| 22.71 | 3.9161 | 2.6 | (2,2,-2) |
| 22.72 | 3.9135 | 2.8 | (0,0,4) |
| 23.34 | 3.8113 | 6.6 | (0,2,-4) |
| 23.34 | 3.8111 | 6.6 | (0,2,2) |
| 23.41 | 3.7993 | 1.1 | (2,-2,-1) |
| 23.42 | 3.7992 | 1.1 | (2,2,-3) |
| 23.42 | 3.7991 | 1.2 | (2,-2,1) |
| 23.42 | 3.7988 | 1.3 | (2,2,-1) |
| 25.43 | 3.5025 | 1.9 | (2,-2,-2) |
| 25.43 | 3.5025 | 1.9 | (2,2,-4) |
| 25.43 | 3.5022 | 1.9 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-2.43714
eV/atom
Energy/atom
-7.56471
eV/atom
Energy above Hull
0.0850
eV/atom
Uncorrected Energy
-6.7471
eV/atom
Volume/atom
13.34
ų
c/a Ratio
1.5921
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
143.6866
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.074800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2961
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7756
J/mol·K
Ω Parameter
4.3858
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.257%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0741
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.579
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076450
Reference Citation
The crystal structure and related material properties of Sr3Ca5Mn4(FeO5)4 were obtained from the Materials Project database (MP-ID: mp-1076450, 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_Sr3Ca5Mn4(FeO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99544809
_cell_length_b 11.15952401
_cell_length_c 17.50603734
_cell_angle_alpha 108.58865530
_cell_angle_beta 108.31545180
_cell_angle_gamma 90.00312899
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Mn4(FeO5)4
_chemical_formula_sum 'Sr12 Ca20 Mn16 Fe16 O80'
_cell_volume 1920.82901584
_cell_formula_units_Z 4
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 0.30934100 0.56030500 0.61081500 1.0
Sr Sr1 1 0.80630500 0.05756700 0.60860500 1.0
Sr Sr2 1 0.80849900 0.55996500 0.61083100 1.0
Sr Sr3 1 0.19661100 0.43875400 0.38661900 1.0
Sr Sr4 1 0.19912100 0.44264000 0.89264400 1.0
Sr Sr5 1 0.69481700 0.93659300 0.38574500 1.0
Sr Sr6 1 0.05892600 0.29934200 0.60956200 1.0
Sr Sr7 1 0.05916000 0.80254500 0.61085500 1.0
Sr Sr8 1 0.55883300 0.30049500 0.61118100 1.0
Sr Sr9 1 0.44882700 0.19973900 0.89048800 1.0
Sr Sr10 1 0.94617400 0.19795700 0.38609400 1.0
Sr Sr11 1 0.94860500 0.20008400 0.89147500 1.0
Ca Ca12 1 0.30689200 0.06327600 0.10758100 1.0
Ca Ca13 1 0.30630300 0.05939900 0.60433600 1.0
Ca Ca14 1 0.30662300 0.56513300 0.10918200 1.0
Ca Ca15 1 0.80501100 0.06242800 0.10538900 1.0
Ca Ca16 1 0.80692900 0.56343700 0.10789400 1.0
Ca Ca17 1 0.20071900 0.93581300 0.39131300 1.0
Ca Ca18 1 0.20151200 0.93908600 0.89675800 1.0
Ca Ca19 1 0.69898100 0.43776600 0.39153500 1.0
Ca Ca20 1 0.70083200 0.43957300 0.89603200 1.0
Ca Ca21 1 0.70011200 0.93780600 0.89437300 1.0
Ca Ca22 1 0.05535600 0.29355500 0.10702600 1.0
Ca Ca23 1 0.05554200 0.79415400 0.10690200 1.0
Ca Ca24 1 0.55570200 0.29359100 0.10764100 1.0
Ca Ca25 1 0.55627600 0.79346700 0.10597900 1.0
Ca Ca26 1 0.55650100 0.79607900 0.60616000 1.0
Ca Ca27 1 0.44966100 0.20560700 0.39167900 1.0
Ca Ca28 1 0.44813600 0.70486400 0.39160400 1.0
Ca Ca29 1 0.45114700 0.70693200 0.89561600 1.0
Ca Ca30 1 0.94886300 0.70419000 0.39170100 1.0
Ca Ca31 1 0.95040700 0.70793400 0.89674600 1.0
Mn Mn32 1 0.11062200 0.09227800 0.24655200 1.0
Mn Mn33 1 0.11636900 0.09475800 0.75291900 1.0
Mn Mn34 1 0.10928500 0.60047400 0.24761700 1.0
Mn Mn35 1 0.11428200 0.60397300 0.75345700 1.0
Mn Mn36 1 0.60557400 0.09758500 0.24680100 1.0
Mn Mn37 1 0.60788700 0.09496800 0.74969100 1.0
Mn Mn38 1 0.60743400 0.59409600 0.24814800 1.0
Mn Mn39 1 0.61393700 0.60581600 0.75435200 1.0
Mn Mn40 1 0.36085400 0.40161800 0.24730100 1.0
Mn Mn41 1 0.36747400 0.40326100 0.75271600 1.0
Mn Mn42 1 0.35619000 0.90113300 0.24903300 1.0
Mn Mn43 1 0.36543000 0.90071200 0.75150600 1.0
Mn Mn44 1 0.85545000 0.40572300 0.24796100 1.0
Mn Mn45 1 0.86038700 0.40914800 0.75512200 1.0
Mn Mn46 1 0.86109700 0.89709200 0.24515200 1.0
Mn Mn47 1 0.85847400 0.89840500 0.75139100 1.0
Fe Fe48 1 0.00625300 0.00034200 0.00240200 1.0
Fe Fe49 1 0.00401400 0.99784900 0.49723000 1.0
Fe Fe50 1 0.00546100 0.50195400 0.00304800 1.0
Fe Fe51 1 0.00176400 0.49945900 0.49681300 1.0
Fe Fe52 1 0.50639200 0.00065800 0.00215700 1.0
Fe Fe53 1 0.50198000 0.99821700 0.49776500 1.0
Fe Fe54 1 0.50691000 0.50169900 0.00301900 1.0
Fe Fe55 1 0.50255200 0.49913100 0.49646600 1.0
Fe Fe56 1 0.25676800 0.25175500 0.00372100 1.0
Fe Fe57 1 0.25330100 0.24724900 0.49677800 1.0
Fe Fe58 1 0.25682000 0.75259200 0.00319000 1.0
Fe Fe59 1 0.25416600 0.75029400 0.49860000 1.0
Fe Fe60 1 0.75555100 0.25161100 0.00297100 1.0
Fe Fe61 1 0.75146800 0.24926800 0.49685100 1.0
Fe Fe62 1 0.75587000 0.75009600 0.00103500 1.0
Fe Fe63 1 0.75153900 0.74656000 0.49613600 1.0
O O64 1 0.12675200 0.11805000 0.49083600 1.0
O O65 1 0.12729300 0.12040900 0.99342800 1.0
O O66 1 0.12094700 0.62451900 0.48989100 1.0
O O67 1 0.12352900 0.62620000 0.99334200 1.0
O O68 1 0.61973900 0.12238400 0.48877800 1.0
O O69 1 0.62735900 0.12030300 0.99279100 1.0
O O70 1 0.62159000 0.61868400 0.48688600 1.0
O O71 1 0.62447500 0.62053900 0.98919300 1.0
O O72 1 0.13644500 0.38190800 0.01651800 1.0
O O73 1 0.13061900 0.37645300 0.50471000 1.0
O O74 1 0.13588000 0.88031800 0.01237000 1.0
O O75 1 0.13402600 0.87907200 0.50450800 1.0
O O76 1 0.63673300 0.38156100 0.01458800 1.0
O O77 1 0.62958400 0.37688600 0.50320500 1.0
O O78 1 0.63523900 0.87902000 0.01258600 1.0
O O79 1 0.62703200 0.87232200 0.50524200 1.0
O O80 1 0.37114400 0.11580000 0.48784300 1.0
O O81 1 0.37317300 0.11700300 0.99161900 1.0
O O82 1 0.37757700 0.62376200 0.49081400 1.0
O O83 1 0.37858700 0.62408400 0.99388900 1.0
O O84 1 0.87435700 0.12018200 0.49309300 1.0
O O85 1 0.87276800 0.11738200 0.99224600 1.0
O O86 1 0.87127000 0.61759600 0.48771100 1.0
O O87 1 0.87275400 0.61788200 0.98863500 1.0
O O88 1 0.38629700 0.38478000 0.01533100 1.0
O O89 1 0.38149900 0.37702000 0.50429100 1.0
O O90 1 0.38589400 0.88306700 0.01259600 1.0
O O91 1 0.38282300 0.88147100 0.50990400 1.0
O O92 1 0.88421600 0.38374100 0.01396000 1.0
O O93 1 0.87794400 0.37867300 0.50299100 1.0
O O94 1 0.88665200 0.88191700 0.01312700 1.0
O O95 1 0.88128600 0.87504700 0.50267700 1.0
O O96 1 0.08376100 0.09401400 0.13517400 1.0
O O97 1 0.08176200 0.07912600 0.63604400 1.0
O O98 1 0.07651300 0.59857100 0.13484000 1.0
O O99 1 0.07093500 0.58468300 0.63546400 1.0
O O100 1 0.57723400 0.09584900 0.13454200 1.0
O O101 1 0.57742700 0.08406400 0.63470900 1.0
O O102 1 0.58148100 0.59615000 0.13634800 1.0
O O103 1 0.57456000 0.58956700 0.63630100 1.0
O O104 1 0.43883900 0.40780400 0.36245200 1.0
O O105 1 0.44526000 0.41226200 0.86753900 1.0
O O106 1 0.43656300 0.90530600 0.36338100 1.0
O O107 1 0.45140000 0.90952300 0.86624800 1.0
O O108 1 0.93799100 0.41496200 0.36234800 1.0
O O109 1 0.94278100 0.41181900 0.86764500 1.0
O O110 1 0.94148500 0.91038700 0.36211500 1.0
O O111 1 0.94357000 0.90749000 0.86639800 1.0
O O112 1 0.33465900 0.28913700 0.13551600 1.0
O O113 1 0.32816500 0.29607200 0.63573000 1.0
O O114 1 0.33024000 0.79249100 0.13620200 1.0
O O115 1 0.32540400 0.79832400 0.63526300 1.0
O O116 1 0.82986700 0.29163200 0.13622200 1.0
O O117 1 0.82287000 0.30742100 0.63766100 1.0
O O118 1 0.83054300 0.78596800 0.13297600 1.0
O O119 1 0.82050300 0.80023600 0.63403900 1.0
O O120 1 0.19012200 0.19665600 0.36197700 1.0
O O121 1 0.19055700 0.20507900 0.86713600 1.0
O O122 1 0.19470800 0.70381000 0.36383200 1.0
O O123 1 0.19935200 0.71055900 0.86774000 1.0
O O124 1 0.68765000 0.20176900 0.36257100 1.0
O O125 1 0.68728800 0.20748500 0.86455600 1.0
O O126 1 0.69161900 0.69813000 0.36226800 1.0
O O127 1 0.69844900 0.71455100 0.86735300 1.0
O O128 1 0.42802800 0.06965300 0.24932900 1.0
O O129 1 0.42839800 0.06616000 0.74336800 1.0
O O130 1 0.42955400 0.57357300 0.24898000 1.0
O O131 1 0.44104100 0.57516100 0.75860200 1.0
O O132 1 0.93134200 0.06146500 0.23988200 1.0
O O133 1 0.93930000 0.05847700 0.75029200 1.0
O O134 1 0.92928700 0.57236600 0.24900800 1.0
O O135 1 0.94048300 0.57513100 0.76022200 1.0
O O136 1 0.18013400 0.43121200 0.24067800 1.0
O O137 1 0.19227600 0.44123000 0.75150000 1.0
O O138 1 0.17778200 0.92246200 0.24770400 1.0
O O139 1 0.19325000 0.93245100 0.75997000 1.0
O O140 1 0.67567300 0.42458700 0.24785300 1.0
O O141 1 0.68647100 0.43862100 0.75926200 1.0
O O142 1 0.68157500 0.93153900 0.24089800 1.0
O O143 1 0.68008500 0.92713100 0.75200400 1.0
