Sr3Ca5Mn3(FeO4)5
High-Entropy Materials HEAMP-ID: mp-1076482 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5Mn3(FeO4)5
MP-ID
mp-1076482
Elements
5
Sites
144
Density
4.2400
g/cm³
Volume
1,922.58
ų
Cell a
11.0211
Å
Cell b
11.2499
Å
Cell c
17.3967
Å
α Angle
108.92
°
β Angle
108.52
°
γ Angle
89.86
°
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 |
|---|---|---|---|
| 5.70 | 15.5064 | 13.3 | (0,0,1) |
| 8.36 | 10.5754 | 3.1 | (0,1,0) |
| 8.51 | 10.3852 | 1.3 | (1,0,-1) |
| 8.52 | 10.3843 | 1.5 | (1,0,0) |
| 11.25 | 7.8628 | 1.5 | (1,-1,0) |
| 11.41 | 7.7532 | 36.7 | (0,0,2) |
| 11.63 | 7.6122 | 1.4 | (0,1,-2) |
| 12.60 | 7.0273 | 1.1 | (1,1,-2) |
| 16.05 | 5.5208 | 1.1 | (1,-1,-2) |
| 16.05 | 5.5206 | 1.3 | (1,-1,2) |
| 16.77 | 5.2879 | 3.6 | (0,2,-2) |
| 16.77 | 5.2877 | 3.6 | (0,2,0) |
| 17.16 | 5.1688 | 1.7 | (0,0,3) |
| 22.56 | 3.9413 | 2.3 | (2,2,-2) |
| 22.62 | 3.9314 | 2.5 | (2,-2,0) |
| 22.94 | 3.8766 | 3.1 | (0,0,4) |
| 23.29 | 3.8200 | 1.1 | (2,2,-3) |
| 23.29 | 3.8197 | 1.2 | (2,2,-1) |
| 23.34 | 3.8109 | 1.2 | (2,-2,-1) |
| 23.34 | 3.8108 | 1.2 | (2,-2,1) |
| 23.37 | 3.8061 | 8.1 | (0,2,-4) |
| 23.37 | 3.8058 | 8.2 | (0,2,2) |
| 25.35 | 3.5136 | 2.2 | (2,2,-4) |
| 25.35 | 3.5132 | 2.1 | (2,2,0) |
Energy Properties
Formation Energy/atom
-2.42585
eV/atom
Energy/atom
-7.53421
eV/atom
Energy above Hull
0.0735
eV/atom
Uncorrected Energy
-6.7002
eV/atom
Volume/atom
13.35
ų
c/a Ratio
1.5785
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
147.7698
μB
Mag. Ordering
FM
Mag. Sites
42
Magnetization/Volume
0.076860
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
1.2891
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7172
J/mol·K
Ω Parameter
3.8718
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.261%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0682
smaller = more stable mixing
VEC
4.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.802
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8009
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076482
Reference Citation
The crystal structure and related material properties of Sr3Ca5Mn3(FeO4)5 were obtained from the Materials Project database (MP-ID: mp-1076482, 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_Sr3Ca5Mn3(FeO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02106070
_cell_length_b 11.24994103
_cell_length_c 17.39674331
_cell_angle_alpha 108.91650964
_cell_angle_beta 108.52349671
_cell_angle_gamma 89.85553113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Mn3(FeO4)5
_chemical_formula_sum 'Sr12 Ca20 Mn12 Fe20 O80'
_cell_volume 1922.57973005
_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 0.30841100 0.56056100 0.61013700 1.0
Sr Sr1 1 0.80593200 0.05859300 0.60809300 1.0
Sr Sr2 1 0.80832300 0.56052200 0.61018400 1.0
Sr Sr3 1 0.19555500 0.43402500 0.38671500 1.0
Sr Sr4 1 0.19940600 0.44244100 0.89318600 1.0
Sr Sr5 1 0.69496400 0.93645500 0.38598400 1.0
Sr Sr6 1 0.05860400 0.29830300 0.60858000 1.0
Sr Sr7 1 0.05852200 0.80101600 0.61020000 1.0
Sr Sr8 1 0.55828000 0.29930500 0.61051700 1.0
Sr Sr9 1 0.44906400 0.20112300 0.89090900 1.0
Sr Sr10 1 0.94501100 0.19772900 0.38541200 1.0
Sr Sr11 1 0.94873300 0.20153700 0.89219700 1.0
Ca Ca12 1 0.30404300 0.06529600 0.10751500 1.0
Ca Ca13 1 0.30567300 0.06065700 0.60378600 1.0
Ca Ca14 1 0.30237600 0.56683500 0.10920800 1.0
Ca Ca15 1 0.80438000 0.06338000 0.10636500 1.0
Ca Ca16 1 0.80189000 0.56693400 0.10677600 1.0
Ca Ca17 1 0.20094100 0.93238100 0.39181800 1.0
Ca Ca18 1 0.20150300 0.93860300 0.89722800 1.0
Ca Ca19 1 0.69800400 0.43480900 0.39317000 1.0
Ca Ca20 1 0.70100100 0.43911700 0.89643500 1.0
Ca Ca21 1 0.70065200 0.93747200 0.89502500 1.0
Ca Ca22 1 0.05372000 0.28896500 0.10748800 1.0
Ca Ca23 1 0.05493700 0.79087200 0.10623300 1.0
Ca Ca24 1 0.55284900 0.28948000 0.10592800 1.0
Ca Ca25 1 0.55683100 0.79279100 0.10634700 1.0
Ca Ca26 1 0.55676100 0.79550000 0.60556200 1.0
Ca Ca27 1 0.44694500 0.20712500 0.39226100 1.0
Ca Ca28 1 0.44373700 0.70646000 0.39152100 1.0
Ca Ca29 1 0.45113300 0.70843500 0.89623700 1.0
Ca Ca30 1 0.94495600 0.70916600 0.39230200 1.0
Ca Ca31 1 0.95035800 0.70932900 0.89698100 1.0
Mn Mn32 1 0.11634000 0.09426100 0.75272300 1.0
Mn Mn33 1 0.11360200 0.60274000 0.75297100 1.0
Mn Mn34 1 0.60431700 0.09556400 0.24698200 1.0
Mn Mn35 1 0.60819400 0.09472300 0.75018500 1.0
Mn Mn36 1 0.61370400 0.60464500 0.75402000 1.0
Mn Mn37 1 0.35890000 0.40138100 0.24739600 1.0
Mn Mn38 1 0.36731800 0.40440500 0.75267600 1.0
Mn Mn39 1 0.35438500 0.90397900 0.24908500 1.0
Mn Mn40 1 0.36477500 0.90178400 0.75130400 1.0
Mn Mn41 1 0.86026200 0.40971200 0.75509400 1.0
Mn Mn42 1 0.85937500 0.89510300 0.24538400 1.0
Mn Mn43 1 0.85824900 0.89924200 0.75110900 1.0
Fe Fe44 1 0.00694600 0.00057300 0.00251000 1.0
Fe Fe45 1 0.00473700 0.99898700 0.49800300 1.0
Fe Fe46 1 0.00579400 0.50220500 0.00404700 1.0
Fe Fe47 1 0.00144700 0.49858000 0.49563500 1.0
Fe Fe48 1 0.50592600 0.00015600 0.00168000 1.0
Fe Fe49 1 0.50209200 0.99890500 0.49822900 1.0
Fe Fe50 1 0.50729100 0.50223600 0.00358100 1.0
Fe Fe51 1 0.50289600 0.50045800 0.49743400 1.0
Fe Fe52 1 0.25620400 0.25247300 0.00328700 1.0
Fe Fe53 1 0.25401500 0.24725500 0.49701600 1.0
Fe Fe54 1 0.25666700 0.75287000 0.00272700 1.0
Fe Fe55 1 0.25400800 0.75008200 0.49870800 1.0
Fe Fe56 1 0.75647700 0.25241500 0.00419600 1.0
Fe Fe57 1 0.75160300 0.24922200 0.49762300 1.0
Fe Fe58 1 0.75574000 0.75069500 0.00047700 1.0
Fe Fe59 1 0.75127100 0.74657000 0.49526800 1.0
Fe Fe60 1 0.10883200 0.08331800 0.24646000 1.0
Fe Fe61 1 0.10345600 0.59001000 0.24729000 1.0
Fe Fe62 1 0.60473800 0.58745800 0.24801800 1.0
Fe Fe63 1 0.85100500 0.41165300 0.24782700 1.0
O O64 1 0.12681200 0.11728400 0.48922600 1.0
O O65 1 0.12749000 0.11975100 0.99245200 1.0
O O66 1 0.11929300 0.62349400 0.48665700 1.0
O O67 1 0.12366800 0.62658200 0.99310400 1.0
O O68 1 0.61956600 0.12238300 0.48890300 1.0
O O69 1 0.62846300 0.12176800 0.99479600 1.0
O O70 1 0.62071800 0.61881700 0.48429500 1.0
O O71 1 0.62477100 0.62040100 0.98847700 1.0
O O72 1 0.13713400 0.38366400 0.01810000 1.0
O O73 1 0.13094600 0.37597200 0.50471000 1.0
O O74 1 0.13635900 0.88110100 0.01317800 1.0
O O75 1 0.13325800 0.87733800 0.50255400 1.0
O O76 1 0.63860300 0.38343200 0.01840900 1.0
O O77 1 0.62939700 0.37735500 0.50228600 1.0
O O78 1 0.63540400 0.87909200 0.01250700 1.0
O O79 1 0.62639500 0.87134800 0.50369700 1.0
O O80 1 0.37063200 0.11502300 0.48690500 1.0
O O81 1 0.37396200 0.11789000 0.99220100 1.0
O O82 1 0.37659000 0.62427900 0.48914700 1.0
O O83 1 0.37972500 0.62517200 0.99576400 1.0
O O84 1 0.87470300 0.12014100 0.49325000 1.0
O O85 1 0.87435200 0.11766800 0.99351900 1.0
O O86 1 0.86963900 0.61596000 0.48383600 1.0
O O87 1 0.87425000 0.61913300 0.99043900 1.0
O O88 1 0.38774400 0.38690400 0.01744100 1.0
O O89 1 0.38268800 0.37779600 0.50519900 1.0
O O90 1 0.38542100 0.88307500 0.01199600 1.0
O O91 1 0.38276700 0.88098300 0.50957500 1.0
O O92 1 0.88562300 0.38602400 0.01727700 1.0
O O93 1 0.87715300 0.37901100 0.50173500 1.0
O O94 1 0.88812600 0.88366900 0.01472900 1.0
O O95 1 0.88246900 0.87561200 0.50405700 1.0
O O96 1 0.09632600 0.10285300 0.14098300 1.0
O O97 1 0.08307700 0.08024600 0.63520200 1.0
O O98 1 0.08670600 0.60807500 0.14100200 1.0
O O99 1 0.07015900 0.58580200 0.63403400 1.0
O O100 1 0.57745600 0.09598900 0.13563200 1.0
O O101 1 0.57784400 0.08478300 0.63436200 1.0
O O102 1 0.59180600 0.60767200 0.14246700 1.0
O O103 1 0.57475600 0.59134300 0.63507300 1.0
O O104 1 0.43764600 0.40723600 0.36142300 1.0
O O105 1 0.44625600 0.41101900 0.86840700 1.0
O O106 1 0.43579800 0.90554000 0.36232800 1.0
O O107 1 0.45267900 0.90935600 0.86646700 1.0
O O108 1 0.93989700 0.40246000 0.35672300 1.0
O O109 1 0.94282100 0.41069500 0.86832300 1.0
O O110 1 0.94051100 0.90981600 0.36201400 1.0
O O111 1 0.94410200 0.90633600 0.86661900 1.0
O O112 1 0.33516900 0.28976000 0.13668200 1.0
O O113 1 0.32827200 0.29447300 0.63507200 1.0
O O114 1 0.33060000 0.79393100 0.13741200 1.0
O O115 1 0.32417200 0.79645900 0.63431200 1.0
O O116 1 0.83761900 0.28576900 0.14263000 1.0
O O117 1 0.82308400 0.30655400 0.63687900 1.0
O O118 1 0.83028800 0.78604900 0.13342500 1.0
O O119 1 0.82022100 0.79782800 0.63297100 1.0
O O120 1 0.19664200 0.20050000 0.35709000 1.0
O O121 1 0.19164200 0.20769300 0.86764000 1.0
O O122 1 0.19705300 0.70790300 0.35678400 1.0
O O123 1 0.19999800 0.71115600 0.86763500 1.0
O O124 1 0.68760100 0.20138600 0.36195200 1.0
O O125 1 0.68865800 0.20972100 0.86640400 1.0
O O126 1 0.69735400 0.70464900 0.35663200 1.0
O O127 1 0.70049800 0.71586900 0.86751000 1.0
O O128 1 0.42902100 0.06762400 0.24955900 1.0
O O129 1 0.42800200 0.06449500 0.74301200 1.0
O O130 1 0.43004100 0.56535000 0.24877500 1.0
O O131 1 0.44080300 0.57415800 0.75873100 1.0
O O132 1 0.93363300 0.05451800 0.23970900 1.0
O O133 1 0.93910800 0.05724800 0.75022100 1.0
O O134 1 0.92483100 0.57023300 0.24853500 1.0
O O135 1 0.93990800 0.57386100 0.76025100 1.0
O O136 1 0.17265900 0.43042700 0.24068600 1.0
O O137 1 0.19141900 0.44236300 0.75115900 1.0
O O138 1 0.17451000 0.92288900 0.24777600 1.0
O O139 1 0.19281300 0.93332700 0.76012400 1.0
O O140 1 0.67208700 0.42675400 0.24754100 1.0
O O141 1 0.68646700 0.43927900 0.75928800 1.0
O O142 1 0.68196500 0.93344700 0.24100400 1.0
O O143 1 0.67983600 0.92810500 0.75187800 1.0
