Sr2Ca2Mn3FeO10
High-Entropy Materials HEAMP-ID: mp-1076197 · Space group: P1 (#1)
Basic Information
Formula
Sr2Ca2Mn3FeO10
MP-ID
mp-1076197
Elements
5
Sites
144
Density
4.3550
g/cm³
Volume
1,940.18
ų
Cell a
11.0006
Å
Cell b
11.1075
Å
Cell c
17.7087
Å
α Angle
108.29
°
β Angle
108.19
°
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 |
|---|---|---|---|
| 5.57 | 15.8785 | 15.7 | (0,0,1) |
| 8.43 | 10.4836 | 2.3 | (0,1,0) |
| 11.14 | 7.9393 | 38.3 | (0,0,2) |
| 11.32 | 7.8165 | 1.5 | (1,-1,0) |
| 11.55 | 7.6644 | 2.6 | (0,1,-2) |
| 12.63 | 7.0080 | 1.1 | (1,1,0) |
| 16.08 | 5.5128 | 1.3 | (0,1,2) |
| 16.75 | 5.2928 | 1.9 | (0,0,3) |
| 16.91 | 5.2429 | 4.2 | (0,2,-2) |
| 16.91 | 5.2418 | 4.3 | (0,2,0) |
| 19.86 | 4.4710 | 1.1 | (2,-1,-2) |
| 19.88 | 4.4652 | 1.1 | (2,1,0) |
| 22.75 | 3.9083 | 1.6 | (2,-2,0) |
| 22.76 | 3.9079 | 1.5 | (2,2,-2) |
| 23.21 | 3.8322 | 6.4 | (0,2,-4) |
| 23.22 | 3.8309 | 6.3 | (0,2,2) |
| 23.44 | 3.7960 | 1.7 | (2,2,-3) |
| 23.44 | 3.7959 | 1.6 | (2,-2,-1) |
| 23.45 | 3.7941 | 2.0 | (2,-2,1) |
| 23.45 | 3.7933 | 2.0 | (2,2,-1) |
| 25.39 | 3.5083 | 1.4 | (2,2,-4) |
| 25.39 | 3.5079 | 1.4 | (2,-2,-2) |
| 25.41 | 3.5050 | 3.1 | (2,-2,2) |
| 25.42 | 3.5040 | 3.1 | (2,2,0) |
Energy Properties
Formation Energy/atom
-2.49414
eV/atom
Energy/atom
-7.65146
eV/atom
Energy above Hull
0.0652
eV/atom
Uncorrected Energy
-6.8665
eV/atom
Volume/atom
13.47
ų
c/a Ratio
1.6098
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
135.6919
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.069940
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
1.2740
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5922
J/mol·K
Ω Parameter
7.2922
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.337%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0877
smaller = more stable mixing
VEC
4.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.908
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7916
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076197
Reference Citation
The crystal structure and related material properties of Sr2Ca2Mn3FeO10 were obtained from the Materials Project database (MP-ID: mp-1076197, 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_Sr2Ca2Mn3FeO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00055774
_cell_length_b 11.10752520
_cell_length_c 17.70865457
_cell_angle_alpha 108.29452272
_cell_angle_beta 108.19119350
_cell_angle_gamma 90.00578108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2Mn3FeO10
_chemical_formula_sum 'Sr16 Ca16 Mn24 Fe8 O80'
_cell_volume 1940.17672462
_cell_formula_units_Z 8
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 0.30995900 0.55907400 0.61146900 1.0
Sr Sr1 1 0.80784000 0.05692900 0.60935600 1.0
Sr Sr2 1 0.81065400 0.55820000 0.61118800 1.0
Sr Sr3 1 0.19604500 0.43984100 0.38602300 1.0
Sr Sr4 1 0.20035200 0.44364600 0.89344800 1.0
Sr Sr5 1 0.69707200 0.44010600 0.38601100 1.0
Sr Sr6 1 0.69873200 0.93841800 0.38631600 1.0
Sr Sr7 1 0.70074700 0.94186100 0.89287100 1.0
Sr Sr8 1 0.06037800 0.30069300 0.61051900 1.0
Sr Sr9 1 0.06015500 0.80286000 0.61052200 1.0
Sr Sr10 1 0.55930600 0.30305500 0.61078000 1.0
Sr Sr11 1 0.55934900 0.80148000 0.61029000 1.0
Sr Sr12 1 0.44630300 0.19680100 0.38654300 1.0
Sr Sr13 1 0.45178400 0.19972000 0.89125700 1.0
Sr Sr14 1 0.94705900 0.19500000 0.38608000 1.0
Sr Sr15 1 0.94867500 0.20026300 0.89217200 1.0
Ca Ca16 1 0.30429800 0.06182400 0.10544000 1.0
Ca Ca17 1 0.30601400 0.05878400 0.60473600 1.0
Ca Ca18 1 0.30630700 0.56522400 0.10710700 1.0
Ca Ca19 1 0.80318600 0.06293000 0.10482900 1.0
Ca Ca20 1 0.80687000 0.56264600 0.10643100 1.0
Ca Ca21 1 0.19987500 0.93627900 0.39194900 1.0
Ca Ca22 1 0.20276200 0.93761700 0.89787400 1.0
Ca Ca23 1 0.70335900 0.44093500 0.89866900 1.0
Ca Ca24 1 0.05325700 0.29217200 0.10564900 1.0
Ca Ca25 1 0.05571200 0.79238800 0.10620500 1.0
Ca Ca26 1 0.55397600 0.29203300 0.10409200 1.0
Ca Ca27 1 0.55481100 0.79179900 0.10406700 1.0
Ca Ca28 1 0.44871800 0.70307000 0.39237300 1.0
Ca Ca29 1 0.45052400 0.70793800 0.89727500 1.0
Ca Ca30 1 0.95016400 0.70489600 0.39190000 1.0
Ca Ca31 1 0.95141300 0.70883700 0.89865500 1.0
Mn Mn32 1 0.00453600 0.99881900 0.49838500 1.0
Mn Mn33 1 0.00192100 0.49927900 0.49749000 1.0
Mn Mn34 1 0.50179300 0.49889700 0.49714900 1.0
Mn Mn35 1 0.25744900 0.25155400 0.00341900 1.0
Mn Mn36 1 0.25232100 0.24806900 0.49777200 1.0
Mn Mn37 1 0.25228100 0.74883700 0.49758600 1.0
Mn Mn38 1 0.75288400 0.24954600 0.49864600 1.0
Mn Mn39 1 0.75258100 0.74716800 0.49674200 1.0
Mn Mn40 1 0.10616900 0.08848500 0.24439800 1.0
Mn Mn41 1 0.11851500 0.09436200 0.75628300 1.0
Mn Mn42 1 0.10557500 0.59982100 0.24545600 1.0
Mn Mn43 1 0.11412500 0.60457600 0.75582100 1.0
Mn Mn44 1 0.60443900 0.08869800 0.24248700 1.0
Mn Mn45 1 0.60865900 0.10066700 0.74978200 1.0
Mn Mn46 1 0.60524400 0.59464200 0.24452100 1.0
Mn Mn47 1 0.61324800 0.59780400 0.75745900 1.0
Mn Mn48 1 0.35317900 0.40718800 0.24270900 1.0
Mn Mn49 1 0.36593600 0.40594300 0.75503800 1.0
Mn Mn50 1 0.35338500 0.89709200 0.24702700 1.0
Mn Mn51 1 0.36035000 0.90356600 0.75344700 1.0
Mn Mn52 1 0.85581600 0.40644100 0.24474200 1.0
Mn Mn53 1 0.86069800 0.41186500 0.75775600 1.0
Mn Mn54 1 0.85896700 0.89501600 0.24285400 1.0
Mn Mn55 1 0.86797300 0.90137400 0.75362500 1.0
Fe Fe56 1 0.00870900 0.00106900 0.00362400 1.0
Fe Fe57 1 0.00689900 0.50162800 0.00298900 1.0
Fe Fe58 1 0.50660800 0.00126400 0.00322200 1.0
Fe Fe59 1 0.50181100 0.99892500 0.49816700 1.0
Fe Fe60 1 0.50705900 0.50177600 0.00301700 1.0
Fe Fe61 1 0.25704500 0.75244900 0.00325600 1.0
Fe Fe62 1 0.75769000 0.25367700 0.00482600 1.0
Fe Fe63 1 0.75721900 0.75013700 0.00192200 1.0
O O64 1 0.12828200 0.11855000 0.49435000 1.0
O O65 1 0.13166700 0.12363000 0.99544000 1.0
O O66 1 0.12147900 0.62406800 0.48981600 1.0
O O67 1 0.12508200 0.62532300 0.99383500 1.0
O O68 1 0.62525100 0.12318800 0.49490600 1.0
O O69 1 0.62812600 0.12569700 0.99778500 1.0
O O70 1 0.62081000 0.62208100 0.49081100 1.0
O O71 1 0.62519800 0.62073500 0.99010100 1.0
O O72 1 0.13901400 0.37983200 0.01578700 1.0
O O73 1 0.13034300 0.37504100 0.50343900 1.0
O O74 1 0.13682700 0.88009400 0.01160300 1.0
O O75 1 0.13045500 0.87656400 0.49962800 1.0
O O76 1 0.63756300 0.38327500 0.01517400 1.0
O O77 1 0.62786100 0.37593100 0.50101100 1.0
O O78 1 0.63473600 0.87803700 0.01320500 1.0
O O79 1 0.62621100 0.87118500 0.49856800 1.0
O O80 1 0.37092500 0.11819400 0.49289200 1.0
O O81 1 0.37333600 0.12088100 0.99404200 1.0
O O82 1 0.37565500 0.62269900 0.49208900 1.0
O O83 1 0.37924400 0.62439100 0.99531200 1.0
O O84 1 0.87710900 0.12183500 0.49675900 1.0
O O85 1 0.87936500 0.12222200 0.99630600 1.0
O O86 1 0.87452600 0.62306200 0.49232300 1.0
O O87 1 0.87556400 0.61872400 0.99032100 1.0
O O88 1 0.38466800 0.38200900 0.01356200 1.0
O O89 1 0.37898500 0.37661200 0.50201600 1.0
O O90 1 0.38582600 0.88427900 0.01360700 1.0
O O91 1 0.37723500 0.87751300 0.50292300 1.0
O O92 1 0.88468900 0.38430200 0.01217000 1.0
O O93 1 0.87769200 0.37521900 0.50174300 1.0
O O94 1 0.88922000 0.88276600 0.01497900 1.0
O O95 1 0.88074400 0.87448700 0.50040000 1.0
O O96 1 0.09087200 0.09290500 0.13551500 1.0
O O97 1 0.08818000 0.07790800 0.64210700 1.0
O O98 1 0.07800800 0.59484800 0.13338300 1.0
O O99 1 0.07095300 0.58257500 0.64007400 1.0
O O100 1 0.58085500 0.09502400 0.13382600 1.0
O O101 1 0.57260600 0.07727600 0.63232800 1.0
O O102 1 0.57715700 0.59537400 0.13349100 1.0
O O103 1 0.57550400 0.57893100 0.64227300 1.0
O O104 1 0.42891700 0.41594000 0.35485600 1.0
O O105 1 0.44406900 0.41439000 0.86896900 1.0
O O106 1 0.43473100 0.91632500 0.36325800 1.0
O O107 1 0.44675200 0.91482500 0.86892000 1.0
O O108 1 0.93026000 0.41689100 0.35757900 1.0
O O109 1 0.94608400 0.41366000 0.86936100 1.0
O O110 1 0.93722200 0.91446100 0.35764800 1.0
O O111 1 0.95024200 0.91148700 0.86966000 1.0
O O112 1 0.33292800 0.29327400 0.13190000 1.0
O O113 1 0.32992300 0.30456400 0.64094200 1.0
O O114 1 0.32660200 0.79019100 0.13570100 1.0
O O115 1 0.31960900 0.80377000 0.63883000 1.0
O O116 1 0.83856900 0.29379200 0.13546500 1.0
O O117 1 0.82485700 0.31545400 0.64291300 1.0
O O118 1 0.83384400 0.78453900 0.13243700 1.0
O O119 1 0.82363700 0.80645100 0.63732300 1.0
O O120 1 0.18085600 0.18897800 0.35811400 1.0
O O121 1 0.19435900 0.20482700 0.87201900 1.0
O O122 1 0.19008500 0.69693900 0.35882700 1.0
O O123 1 0.20338600 0.70883600 0.86932000 1.0
O O124 1 0.68208300 0.18384400 0.35725600 1.0
O O125 1 0.68571900 0.20636600 0.86625000 1.0
O O126 1 0.69022700 0.68778900 0.35804600 1.0
O O127 1 0.70268700 0.70578600 0.86855200 1.0
O O128 1 0.42749500 0.05910900 0.23960600 1.0
O O129 1 0.42719100 0.06651600 0.74442500 1.0
O O130 1 0.42826900 0.57766400 0.24698000 1.0
O O131 1 0.43962800 0.57982000 0.76114900 1.0
O O132 1 0.92814500 0.06173900 0.23762300 1.0
O O133 1 0.94173100 0.06715400 0.75167400 1.0
O O134 1 0.92951200 0.57706100 0.24760700 1.0
O O135 1 0.94083800 0.57903000 0.76258100 1.0
O O136 1 0.17604100 0.42855500 0.23866300 1.0
O O137 1 0.19176100 0.43929100 0.75300700 1.0
O O138 1 0.17705000 0.91886200 0.24705500 1.0
O O139 1 0.18680600 0.92731400 0.76152000 1.0
O O140 1 0.67613000 0.42511800 0.23749500 1.0
O O141 1 0.68563300 0.43030300 0.76133500 1.0
O O142 1 0.68123400 0.92208700 0.23812300 1.0
O O143 1 0.69232400 0.94177500 0.75339500 1.0
