Sr3Ca5Mn7FeO20
High-Entropy Materials HEAMP-ID: mp-1076750 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5Mn7FeO20
MP-ID
mp-1076750
Elements
5
Sites
144
Density
4.2409
g/cm³
Volume
1,916.48
ų
Cell a
10.9916
Å
Cell b
11.1569
Å
Cell c
17.4778
Å
α Angle
108.56
°
β Angle
108.32
°
γ Angle
90.09
°
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 |
|---|---|---|---|
| 5.66 | 15.6280 | 13.9 | (0,0,1) |
| 8.41 | 10.5087 | 2.8 | (0,1,0) |
| 8.53 | 10.3704 | 1.3 | (1,0,-1) |
| 8.53 | 10.3677 | 1.3 | (1,0,0) |
| 11.29 | 7.8359 | 1.6 | (1,-1,0) |
| 11.32 | 7.8140 | 37.5 | (0,0,2) |
| 11.62 | 7.6134 | 1.3 | (0,1,-2) |
| 16.01 | 5.5346 | 1.0 | (1,-1,-2) |
| 16.02 | 5.5316 | 1.4 | (1,-1,2) |
| 16.87 | 5.2544 | 3.8 | (0,2,0) |
| 16.88 | 5.2532 | 3.8 | (0,2,-2) |
| 17.02 | 5.2093 | 1.5 | (0,0,3) |
| 22.70 | 3.9180 | 2.3 | (2,-2,0) |
| 22.73 | 3.9120 | 2.1 | (2,2,-2) |
| 22.76 | 3.9070 | 2.4 | (0,0,4) |
| 23.36 | 3.8080 | 7.2 | (0,2,2) |
| 23.37 | 3.8067 | 7.2 | (0,2,-4) |
| 23.40 | 3.8009 | 1.2 | (2,-2,-1) |
| 23.41 | 3.7999 | 1.4 | (2,-2,1) |
| 23.44 | 3.7950 | 1.2 | (2,2,-3) |
| 23.44 | 3.7949 | 1.4 | (2,2,-1) |
| 25.43 | 3.5031 | 2.1 | (2,-2,-2) |
| 25.44 | 3.5016 | 2.1 | (2,-2,2) |
| 25.46 | 3.4982 | 2.1 | (2,2,-4) |
Energy Properties
Formation Energy/atom
-2.52438
eV/atom
Energy/atom
-7.70962
eV/atom
Energy above Hull
0.0662
eV/atom
Uncorrected Energy
-6.9410
eV/atom
Volume/atom
13.31
ų
c/a Ratio
1.5901
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
131.7043
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.068720
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
1.2258
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1910
J/mol·K
Ω Parameter
6.9115
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.244%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0914
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.912
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7616
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076750
Reference Citation
The crystal structure and related material properties of Sr3Ca5Mn7FeO20 were obtained from the Materials Project database (MP-ID: mp-1076750, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sr3Ca5Mn7FeO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99155136
_cell_length_b 11.15685942
_cell_length_c 17.47781824
_cell_angle_alpha 108.56469500
_cell_angle_beta 108.32062850
_cell_angle_gamma 90.08701515
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5Mn7FeO20
_chemical_formula_sum 'Sr12 Ca20 Mn28 Fe4 O80'
_cell_volume 1916.47946001
_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 0.30933300 0.55960000 0.60956900 1.0
Sr Sr1 1 0.80614800 0.05765300 0.60789400 1.0
Sr Sr2 1 0.80852700 0.55884900 0.61021700 1.0
Sr Sr3 1 0.19663500 0.43858500 0.38697100 1.0
Sr Sr4 1 0.20053700 0.44216400 0.89250700 1.0
Sr Sr5 1 0.69582600 0.93696800 0.38616700 1.0
Sr Sr6 1 0.05946400 0.29919200 0.60890100 1.0
Sr Sr7 1 0.05885000 0.80130600 0.60973200 1.0
Sr Sr8 1 0.55908400 0.30037200 0.61051600 1.0
Sr Sr9 1 0.45014000 0.20051600 0.88999700 1.0
Sr Sr10 1 0.94644500 0.19751600 0.38630700 1.0
Sr Sr11 1 0.94907500 0.20030200 0.89128700 1.0
Ca Ca12 1 0.30631700 0.06458300 0.10841900 1.0
Ca Ca13 1 0.30672000 0.05968700 0.60361200 1.0
Ca Ca14 1 0.30506500 0.56721800 0.10891400 1.0
Ca Ca15 1 0.80330600 0.06222000 0.10491500 1.0
Ca Ca16 1 0.80744300 0.56268500 0.10839900 1.0
Ca Ca17 1 0.20191000 0.93593600 0.39187200 1.0
Ca Ca18 1 0.20051400 0.93932800 0.89687400 1.0
Ca Ca19 1 0.70008300 0.43721600 0.39211000 1.0
Ca Ca20 1 0.70100700 0.43809700 0.89666900 1.0
Ca Ca21 1 0.69997300 0.93744700 0.89428300 1.0
Ca Ca22 1 0.05579700 0.29197800 0.10707600 1.0
Ca Ca23 1 0.05545700 0.79320200 0.10705800 1.0
Ca Ca24 1 0.55612600 0.29403400 0.10804400 1.0
Ca Ca25 1 0.55553900 0.79216900 0.10590400 1.0
Ca Ca26 1 0.55853200 0.79445900 0.60516300 1.0
Ca Ca27 1 0.45129500 0.20581900 0.39222000 1.0
Ca Ca28 1 0.44799500 0.70606900 0.39285300 1.0
Ca Ca29 1 0.45132700 0.70926100 0.89608400 1.0
Ca Ca30 1 0.95037100 0.70477100 0.39219900 1.0
Ca Ca31 1 0.94993000 0.70969500 0.89752700 1.0
Mn Mn32 1 0.00496700 0.99830900 0.49786900 1.0
Mn Mn33 1 0.00257000 0.49990000 0.49727800 1.0
Mn Mn34 1 0.50317300 0.99869400 0.49831900 1.0
Mn Mn35 1 0.50765800 0.50155300 0.00279900 1.0
Mn Mn36 1 0.50299300 0.49883600 0.49629900 1.0
Mn Mn37 1 0.25827900 0.25217700 0.00350100 1.0
Mn Mn38 1 0.25410500 0.24683100 0.49685900 1.0
Mn Mn39 1 0.25769700 0.75320800 0.00243700 1.0
Mn Mn40 1 0.25512000 0.75112700 0.49820200 1.0
Mn Mn41 1 0.75698000 0.25188700 0.00296000 1.0
Mn Mn42 1 0.75216800 0.24900400 0.49700900 1.0
Mn Mn43 1 0.75189300 0.74626100 0.49587300 1.0
Mn Mn44 1 0.11057900 0.09038900 0.24618600 1.0
Mn Mn45 1 0.11650000 0.09106500 0.75249000 1.0
Mn Mn46 1 0.11049700 0.59953000 0.24824200 1.0
Mn Mn47 1 0.11424400 0.60361600 0.75472700 1.0
Mn Mn48 1 0.60410500 0.09670900 0.24593000 1.0
Mn Mn49 1 0.60797300 0.09226600 0.74932700 1.0
Mn Mn50 1 0.60589000 0.59157400 0.24815800 1.0
Mn Mn51 1 0.61343400 0.60542700 0.75497100 1.0
Mn Mn52 1 0.35911800 0.40427900 0.24708600 1.0
Mn Mn53 1 0.36791300 0.40608500 0.75286900 1.0
Mn Mn54 1 0.35506700 0.90209900 0.24865200 1.0
Mn Mn55 1 0.36499300 0.90135500 0.75061700 1.0
Mn Mn56 1 0.85321300 0.40746400 0.24774600 1.0
Mn Mn57 1 0.86023500 0.41140000 0.75636400 1.0
Mn Mn58 1 0.86038000 0.89789000 0.24450700 1.0
Mn Mn59 1 0.85704900 0.89904400 0.75149100 1.0
Fe Fe60 1 0.00723900 0.00040100 0.00264100 1.0
Fe Fe61 1 0.00745200 0.50281400 0.00389600 1.0
Fe Fe62 1 0.50647100 0.00151300 0.00215200 1.0
Fe Fe63 1 0.75621900 0.74962500 0.00119500 1.0
O O64 1 0.12833300 0.11815500 0.49180600 1.0
O O65 1 0.13037600 0.12310600 0.99475100 1.0
O O66 1 0.12195000 0.62483700 0.48976500 1.0
O O67 1 0.12629500 0.62835100 0.99156800 1.0
O O68 1 0.61984600 0.12151100 0.48856000 1.0
O O69 1 0.63052800 0.12297000 0.99401000 1.0
O O70 1 0.62175100 0.61872100 0.48741300 1.0
O O71 1 0.62399500 0.61897000 0.99098000 1.0
O O72 1 0.13990400 0.38033000 0.01626100 1.0
O O73 1 0.13077300 0.37617300 0.50385300 1.0
O O74 1 0.13712600 0.87980900 0.01128800 1.0
O O75 1 0.13409400 0.87809200 0.50277900 1.0
O O76 1 0.64043600 0.38018600 0.01515300 1.0
O O77 1 0.62894900 0.37544800 0.50058900 1.0
O O78 1 0.63430300 0.87864000 0.01309200 1.0
O O79 1 0.62661200 0.87147100 0.50374000 1.0
O O80 1 0.37173200 0.11599400 0.48804600 1.0
O O81 1 0.37315600 0.12010100 0.99171200 1.0
O O82 1 0.37862300 0.62542300 0.49231000 1.0
O O83 1 0.37812600 0.62787100 0.99453400 1.0
O O84 1 0.87533600 0.12091300 0.49408000 1.0
O O85 1 0.87474800 0.11904600 0.99415100 1.0
O O86 1 0.87175200 0.61778400 0.48743400 1.0
O O87 1 0.87219100 0.61574300 0.98725500 1.0
O O88 1 0.38806200 0.38621500 0.01624100 1.0
O O89 1 0.38172000 0.37554400 0.50215500 1.0
O O90 1 0.38406500 0.88343000 0.01259900 1.0
O O91 1 0.38418200 0.88164700 0.51075000 1.0
O O92 1 0.88549800 0.38130000 0.01448200 1.0
O O93 1 0.87776200 0.37828900 0.50167000 1.0
O O94 1 0.88787800 0.88271000 0.01415200 1.0
O O95 1 0.88086200 0.87349400 0.50134800 1.0
O O96 1 0.08831000 0.09304100 0.13468800 1.0
O O97 1 0.08169800 0.07638300 0.63601700 1.0
O O98 1 0.08066300 0.59894300 0.13077300 1.0
O O99 1 0.07061200 0.58395600 0.63655300 1.0
O O100 1 0.57600300 0.09567900 0.13250200 1.0
O O101 1 0.57564800 0.08180800 0.63136700 1.0
O O102 1 0.58126300 0.59405400 0.13566400 1.0
O O103 1 0.57482900 0.58705200 0.63718200 1.0
O O104 1 0.43724700 0.40952400 0.36079200 1.0
O O105 1 0.44702100 0.41427400 0.86959000 1.0
O O106 1 0.43523100 0.90701400 0.36444100 1.0
O O107 1 0.45375100 0.91241600 0.86756000 1.0
O O108 1 0.93592100 0.41448700 0.36035400 1.0
O O109 1 0.94645100 0.41188300 0.86915900 1.0
O O110 1 0.93970800 0.91212100 0.36050000 1.0
O O111 1 0.94567700 0.91075400 0.86833000 1.0
O O112 1 0.33687100 0.29049100 0.13604200 1.0
O O113 1 0.32827100 0.29797700 0.63555000 1.0
O O114 1 0.32909300 0.79261600 0.13267000 1.0
O O115 1 0.32277100 0.79825000 0.63332700 1.0
O O116 1 0.82907500 0.29265500 0.13546600 1.0
O O117 1 0.82259000 0.31059700 0.63946600 1.0
O O118 1 0.83144300 0.78381800 0.13246600 1.0
O O119 1 0.81787600 0.80084600 0.63417200 1.0
O O120 1 0.18845200 0.19437600 0.36106600 1.0
O O121 1 0.19205400 0.20468300 0.86708200 1.0
O O122 1 0.19902700 0.70702700 0.36889800 1.0
O O123 1 0.20363000 0.71253400 0.87110100 1.0
O O124 1 0.68592400 0.19864400 0.36118200 1.0
O O125 1 0.69044200 0.20920400 0.86827500 1.0
O O126 1 0.69002700 0.69597600 0.36157200 1.0
O O127 1 0.69892200 0.71550600 0.86898200 1.0
O O128 1 0.42621100 0.07148000 0.24935300 1.0
O O129 1 0.42294900 0.06574300 0.74283100 1.0
O O130 1 0.42658200 0.57649600 0.24914800 1.0
O O131 1 0.43889200 0.57999700 0.75914500 1.0
O O132 1 0.92864100 0.06299400 0.23878600 1.0
O O133 1 0.93686600 0.05916700 0.74987700 1.0
O O134 1 0.92323400 0.57091700 0.24942200 1.0
O O135 1 0.93743300 0.57864800 0.76138800 1.0
O O136 1 0.17927500 0.42424200 0.24032200 1.0
O O137 1 0.18953500 0.44009200 0.75131700 1.0
O O138 1 0.17311900 0.92062900 0.24758500 1.0
O O139 1 0.18889500 0.92776600 0.76014400 1.0
O O140 1 0.67027900 0.42089400 0.24823100 1.0
O O141 1 0.68434800 0.43768100 0.76029500 1.0
O O142 1 0.68005200 0.92963200 0.24002700 1.0
O O143 1 0.67727700 0.92152600 0.75189500 1.0
