Sr5Ca3Mn4(FeO5)4
High-Entropy Materials HEAMP-ID: mp-1076141 · Space group: P1 (#1)
Basic Information
Formula
Sr5Ca3Mn4(FeO5)4
MP-ID
mp-1076141
Elements
5
Sites
144
Density
4.4622
g/cm³
Volume
1,967.05
ų
Cell a
11.1075
Å
Cell b
11.2155
Å
Cell c
17.6607
Å
α Angle
108.45
°
β Angle
108.48
°
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 |
|---|---|---|---|
| 5.60 | 15.7898 | 26.4 | (0,0,1) |
| 11.21 | 7.8949 | 41.1 | (0,0,2) |
| 11.21 | 7.8926 | 1.4 | (1,-1,0) |
| 16.77 | 5.2862 | 2.5 | (0,2,0) |
| 16.78 | 5.2826 | 4.9 | (0,2,-2) |
| 16.85 | 5.2633 | 2.0 | (0,0,3) |
| 22.53 | 3.9463 | 1.4 | (2,-2,0) |
| 22.53 | 3.9458 | 1.4 | (2,2,-2) |
| 23.16 | 3.8398 | 5.1 | (0,2,2) |
| 23.19 | 3.8356 | 7.0 | (0,2,-4) |
| 23.22 | 3.8310 | 1.9 | (2,-2,-1) |
| 23.23 | 3.8292 | 1.9 | (2,2,-3) |
| 23.24 | 3.8270 | 2.0 | (2,2,-1) |
| 23.25 | 3.8261 | 2.0 | (2,-2,1) |
| 25.25 | 3.5278 | 3.8 | (2,2,0) |
| 25.26 | 3.5260 | 4.0 | (2,-2,2) |
| 28.23 | 3.1615 | 1.5 | (2,-2,-3) |
| 28.25 | 3.1590 | 1.5 | (2,2,-5) |
| 28.26 | 3.1580 | 2.5 | (0,0,5) |
| 28.28 | 3.1553 | 2.0 | (2,2,1) |
| 28.30 | 3.1532 | 2.0 | (2,-2,3) |
| 31.92 | 2.8039 | 92.5 | (0,4,-2) |
| 32.03 | 2.7947 | 64.5 | (2,-2,-4) |
| 32.05 | 2.7924 | 64.2 | (2,2,-6) |
Energy Properties
Formation Energy/atom
-2.43524
eV/atom
Energy/atom
-7.54541
eV/atom
Energy above Hull
0.0680
eV/atom
Uncorrected Energy
-6.7278
eV/atom
Volume/atom
13.66
ų
c/a Ratio
1.5900
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
143.7384
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.073070
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
7.2687
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.433%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0781
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.948
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-1076141
Reference Citation
The crystal structure and related material properties of Sr5Ca3Mn4(FeO5)4 were obtained from the Materials Project database (MP-ID: mp-1076141, 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_Sr5Ca3Mn4(FeO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10754103
_cell_length_b 11.21553474
_cell_length_c 17.66070303
_cell_angle_alpha 108.45263906
_cell_angle_beta 108.47657351
_cell_angle_gamma 90.00751091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Mn4(FeO5)4
_chemical_formula_sum 'Sr20 Ca12 Mn16 Fe16 O80'
_cell_volume 1967.04793212
_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 0.30791600 0.05807500 0.60842100 1.0
Sr Sr1 1 0.30691700 0.55854100 0.60876300 1.0
Sr Sr2 1 0.80768700 0.05888300 0.60911100 1.0
Sr Sr3 1 0.80917600 0.55856200 0.61032800 1.0
Sr Sr4 1 0.19623000 0.43919500 0.38721000 1.0
Sr Sr5 1 0.19900100 0.44205100 0.89329700 1.0
Sr Sr6 1 0.69691800 0.44004100 0.38776300 1.0
Sr Sr7 1 0.69682300 0.94008100 0.38769000 1.0
Sr Sr8 1 0.70000400 0.94089400 0.89311600 1.0
Sr Sr9 1 0.05910600 0.30065900 0.60972200 1.0
Sr Sr10 1 0.05877100 0.80142400 0.60983600 1.0
Sr Sr11 1 0.55810900 0.30152400 0.61026800 1.0
Sr Sr12 1 0.55796200 0.80098000 0.60943600 1.0
Sr Sr13 1 0.44687600 0.19813700 0.38784500 1.0
Sr Sr14 1 0.45071500 0.20266100 0.89373900 1.0
Sr Sr15 1 0.44651700 0.69798500 0.38723500 1.0
Sr Sr16 1 0.44922900 0.70112800 0.89303300 1.0
Sr Sr17 1 0.94682400 0.19763800 0.38752000 1.0
Sr Sr18 1 0.94960400 0.20176800 0.89322400 1.0
Sr Sr19 1 0.94702200 0.69847700 0.38731900 1.0
Ca Ca20 1 0.30445100 0.06259900 0.10464800 1.0
Ca Ca21 1 0.30359700 0.56361300 0.10515000 1.0
Ca Ca22 1 0.80441000 0.06280700 0.10457800 1.0
Ca Ca23 1 0.80471700 0.56314500 0.10490100 1.0
Ca Ca24 1 0.20083500 0.93866600 0.39316200 1.0
Ca Ca25 1 0.20253600 0.93984500 0.89809700 1.0
Ca Ca26 1 0.70355500 0.44089300 0.89791400 1.0
Ca Ca27 1 0.05479600 0.29216100 0.10600400 1.0
Ca Ca28 1 0.05610100 0.79277000 0.10624600 1.0
Ca Ca29 1 0.55407300 0.29186000 0.10540200 1.0
Ca Ca30 1 0.55557100 0.79208100 0.10493200 1.0
Ca Ca31 1 0.95370700 0.70823800 0.89811000 1.0
Mn Mn32 1 0.10646300 0.09133600 0.24599000 1.0
Mn Mn33 1 0.11342400 0.09573100 0.75335700 1.0
Mn Mn34 1 0.10758300 0.59768100 0.24467100 1.0
Mn Mn35 1 0.11109000 0.60295900 0.75418300 1.0
Mn Mn36 1 0.60591900 0.09221000 0.24503600 1.0
Mn Mn37 1 0.61318100 0.10145300 0.75218300 1.0
Mn Mn38 1 0.60736800 0.59357100 0.24465800 1.0
Mn Mn39 1 0.61593400 0.59647600 0.75363500 1.0
Mn Mn40 1 0.35668300 0.40153300 0.24457100 1.0
Mn Mn41 1 0.36522200 0.40425400 0.75200300 1.0
Mn Mn42 1 0.35317000 0.90187200 0.24629400 1.0
Mn Mn43 1 0.36034100 0.90441800 0.75366900 1.0
Mn Mn44 1 0.85768200 0.40217800 0.24502700 1.0
Mn Mn45 1 0.86090900 0.40887800 0.75549500 1.0
Mn Mn46 1 0.85886500 0.90045100 0.24461900 1.0
Mn Mn47 1 0.86556300 0.90028100 0.75255400 1.0
Fe Fe48 1 0.00758200 0.00082800 0.00378400 1.0
Fe Fe49 1 0.00259000 0.99890600 0.49733900 1.0
Fe Fe50 1 0.00589300 0.50226200 0.00310600 1.0
Fe Fe51 1 0.00201400 0.49968900 0.49875800 1.0
Fe Fe52 1 0.50641300 0.00150300 0.00424200 1.0
Fe Fe53 1 0.50193000 0.99930900 0.49765400 1.0
Fe Fe54 1 0.50754600 0.50196400 0.00437300 1.0
Fe Fe55 1 0.50290000 0.49948400 0.49888100 1.0
Fe Fe56 1 0.25649200 0.25164300 0.00420200 1.0
Fe Fe57 1 0.25181600 0.24796600 0.49740300 1.0
Fe Fe58 1 0.25599700 0.75303900 0.00407400 1.0
Fe Fe59 1 0.25164700 0.74896600 0.49751100 1.0
Fe Fe60 1 0.75748800 0.25357700 0.00513500 1.0
Fe Fe61 1 0.75283400 0.24996600 0.49939700 1.0
Fe Fe62 1 0.75738400 0.75062900 0.00253900 1.0
Fe Fe63 1 0.75270600 0.74895800 0.49864800 1.0
O O64 1 0.12520100 0.11937500 0.49166700 1.0
O O65 1 0.12778900 0.11964800 0.99343000 1.0
O O66 1 0.12430100 0.62316200 0.49391800 1.0
O O67 1 0.12275400 0.62590200 0.99270200 1.0
O O68 1 0.62478900 0.12359800 0.49522800 1.0
O O69 1 0.62753800 0.12474900 0.99717200 1.0
O O70 1 0.62461600 0.62336300 0.49485300 1.0
O O71 1 0.62909900 0.62032000 0.99370800 1.0
O O72 1 0.13583800 0.38080500 0.01518900 1.0
O O73 1 0.12871400 0.37565400 0.50344300 1.0
O O74 1 0.13527600 0.87996900 0.01213800 1.0
O O75 1 0.12943700 0.87624200 0.50088800 1.0
O O76 1 0.63654400 0.38124300 0.01402900 1.0
O O77 1 0.62878700 0.37572600 0.50249800 1.0
O O78 1 0.63614100 0.87960800 0.01466000 1.0
O O79 1 0.62890300 0.87596300 0.50310900 1.0
O O80 1 0.37078200 0.11728300 0.49056500 1.0
O O81 1 0.37349700 0.11778600 0.99343300 1.0
O O82 1 0.37453600 0.62223100 0.49479700 1.0
O O83 1 0.37737200 0.62319600 0.99743500 1.0
O O84 1 0.87570700 0.12217900 0.49559600 1.0
O O85 1 0.87765500 0.12167500 0.99606600 1.0
O O86 1 0.87469300 0.62209700 0.49442500 1.0
O O87 1 0.87470900 0.61960200 0.99040100 1.0
O O88 1 0.38651200 0.38307400 0.01439800 1.0
O O89 1 0.37908600 0.37660500 0.50295500 1.0
O O90 1 0.38516300 0.88423600 0.01438800 1.0
O O91 1 0.37742500 0.87740500 0.50170100 1.0
O O92 1 0.88389900 0.38520000 0.01351700 1.0
O O93 1 0.87875900 0.37679600 0.50274000 1.0
O O94 1 0.88744500 0.88124400 0.01320900 1.0
O O95 1 0.87920700 0.87719900 0.50254100 1.0
O O96 1 0.08580500 0.09320700 0.13625300 1.0
O O97 1 0.07917300 0.07913400 0.63772800 1.0
O O98 1 0.08120700 0.59805100 0.13395500 1.0
O O99 1 0.07125500 0.58237900 0.63696100 1.0
O O100 1 0.58133700 0.09643000 0.13539200 1.0
O O101 1 0.57375300 0.08214500 0.63597900 1.0
O O102 1 0.58412700 0.59791900 0.13510400 1.0
O O103 1 0.57841800 0.57955200 0.63736600 1.0
O O104 1 0.43524100 0.42098400 0.36143800 1.0
O O105 1 0.44502500 0.41665700 0.86736800 1.0
O O106 1 0.43754100 0.92035100 0.36198300 1.0
O O107 1 0.44467500 0.91540800 0.86769700 1.0
O O108 1 0.93523800 0.42086500 0.36156800 1.0
O O109 1 0.94366200 0.41250100 0.86790100 1.0
O O110 1 0.93776200 0.92090900 0.36088900 1.0
O O111 1 0.94538300 0.90802400 0.86680100 1.0
O O112 1 0.33200500 0.28720400 0.13503100 1.0
O O113 1 0.32488800 0.30274900 0.63592000 1.0
O O114 1 0.32574400 0.79031600 0.13607200 1.0
O O115 1 0.32159100 0.80634100 0.63739200 1.0
O O116 1 0.83475400 0.28866500 0.13546700 1.0
O O117 1 0.82489800 0.31005000 0.63883700 1.0
O O118 1 0.83461800 0.78758400 0.13465800 1.0
O O119 1 0.82562100 0.80412500 0.63634700 1.0
O O120 1 0.18416300 0.19435400 0.36104900 1.0
O O121 1 0.19145100 0.20436000 0.86672000 1.0
O O122 1 0.18588400 0.69845800 0.36143100 1.0
O O123 1 0.19410100 0.71038900 0.86798300 1.0
O O124 1 0.68473700 0.18943400 0.36102700 1.0
O O125 1 0.69112700 0.20837200 0.86696200 1.0
O O126 1 0.68525500 0.69094000 0.36133900 1.0
O O127 1 0.69531700 0.70460700 0.86700300 1.0
O O128 1 0.42946500 0.06086500 0.23966500 1.0
O O129 1 0.44203600 0.06298400 0.75236300 1.0
O O130 1 0.42965800 0.56325100 0.23897200 1.0
O O131 1 0.44233000 0.56648600 0.75169700 1.0
O O132 1 0.92968600 0.06343900 0.23892100 1.0
O O133 1 0.94215400 0.06385100 0.75212000 1.0
O O134 1 0.93034000 0.56325000 0.23964800 1.0
O O135 1 0.93882500 0.57526600 0.76080500 1.0
O O136 1 0.17981800 0.42917700 0.23975500 1.0
O O137 1 0.19251900 0.44252500 0.75304200 1.0
O O138 1 0.17903400 0.92404300 0.24791400 1.0
O O139 1 0.19043600 0.93303400 0.76026300 1.0
O O140 1 0.67957900 0.42608700 0.23918800 1.0
O O141 1 0.68813600 0.43142500 0.75987000 1.0
O O142 1 0.68227700 0.92644900 0.23939100 1.0
O O143 1 0.69539700 0.94091600 0.75295100 1.0
