Sr4Ca4Mn7FeO20
High-Entropy Materials HEAMP-ID: mp-1076163 · Space group: P1 (#1)
Basic Information
Formula
Sr4Ca4Mn7FeO20
MP-ID
mp-1076163
Elements
5
Sites
144
Density
4.3506
g/cm³
Volume
1,940.77
ų
Cell a
10.9916
Å
Cell b
11.1223
Å
Cell c
17.6990
Å
α Angle
108.26
°
β Angle
108.15
°
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 |
|---|---|---|---|
| 5.57 | 15.8752 | 18.2 | (0,0,1) |
| 8.42 | 10.4985 | 2.3 | (0,1,0) |
| 11.15 | 7.9376 | 37.7 | (0,0,2) |
| 11.31 | 7.8239 | 1.5 | (1,-1,0) |
| 11.54 | 7.6651 | 2.5 | (0,1,-2) |
| 12.63 | 7.0072 | 1.1 | (1,1,0) |
| 16.07 | 5.5158 | 1.3 | (0,1,2) |
| 16.75 | 5.2917 | 1.8 | (0,0,3) |
| 16.89 | 5.2493 | 4.2 | (0,2,0) |
| 16.90 | 5.2476 | 3.9 | (0,2,-2) |
| 19.85 | 4.4719 | 1.1 | (2,-1,-2) |
| 19.90 | 4.4625 | 1.1 | (2,1,0) |
| 22.73 | 3.9120 | 1.5 | (2,-2,0) |
| 22.77 | 3.9061 | 1.5 | (2,2,-2) |
| 23.20 | 3.8345 | 6.5 | (0,2,2) |
| 23.21 | 3.8326 | 6.5 | (0,2,-4) |
| 23.41 | 3.7997 | 1.7 | (2,-2,-1) |
| 23.43 | 3.7970 | 1.8 | (2,-2,1) |
| 23.45 | 3.7937 | 1.7 | (2,2,-3) |
| 23.46 | 3.7923 | 1.9 | (2,2,-1) |
| 25.37 | 3.5111 | 1.4 | (2,-2,-2) |
| 25.40 | 3.5068 | 3.1 | (2,-2,2) |
| 25.41 | 3.5058 | 1.5 | (2,2,-4) |
| 25.42 | 3.5036 | 3.2 | (2,2,0) |
Energy Properties
Formation Energy/atom
-2.52263
eV/atom
Energy/atom
-7.69917
eV/atom
Energy above Hull
0.0595
eV/atom
Uncorrected Energy
-6.9305
eV/atom
Volume/atom
13.48
ų
c/a Ratio
1.6102
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
131.5503
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.067780
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
1.2328
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2494
J/mol·K
Ω Parameter
8.6635
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0933
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.730
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7660
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076163
Reference Citation
The crystal structure and related material properties of Sr4Ca4Mn7FeO20 were obtained from the Materials Project database (MP-ID: mp-1076163, 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_Sr4Ca4Mn7FeO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99161885
_cell_length_b 11.12231847
_cell_length_c 17.69900725
_cell_angle_alpha 108.25746518
_cell_angle_beta 108.14992098
_cell_angle_gamma 90.08590357
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4Mn7FeO20
_chemical_formula_sum 'Sr16 Ca16 Mn28 Fe4 O80'
_cell_volume 1940.77229357
_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 0.30901700 0.55974900 0.61064400 1.0
Sr Sr1 1 0.80705500 0.05676900 0.60824000 1.0
Sr Sr2 1 0.80979300 0.55858300 0.61096500 1.0
Sr Sr3 1 0.19599100 0.43973500 0.38686400 1.0
Sr Sr4 1 0.20027100 0.44276600 0.89258400 1.0
Sr Sr5 1 0.69707300 0.43979600 0.38718900 1.0
Sr Sr6 1 0.69787700 0.93846500 0.38636200 1.0
Sr Sr7 1 0.70097400 0.94049900 0.89306500 1.0
Sr Sr8 1 0.05997100 0.29953600 0.60962000 1.0
Sr Sr9 1 0.06006800 0.80206100 0.60950700 1.0
Sr Sr10 1 0.55943200 0.30150700 0.61057500 1.0
Sr Sr11 1 0.55876300 0.80101100 0.60941300 1.0
Sr Sr12 1 0.44652300 0.19728000 0.38696800 1.0
Sr Sr13 1 0.45012700 0.20054200 0.89030700 1.0
Sr Sr14 1 0.94760000 0.19602600 0.38651800 1.0
Sr Sr15 1 0.94944100 0.20012600 0.89174100 1.0
Ca Ca16 1 0.30527600 0.06463100 0.10648600 1.0
Ca Ca17 1 0.30663800 0.05797500 0.60334300 1.0
Ca Ca18 1 0.30738600 0.56412900 0.10803000 1.0
Ca Ca19 1 0.80400000 0.06291700 0.10544500 1.0
Ca Ca20 1 0.80663000 0.56260800 0.10782200 1.0
Ca Ca21 1 0.20110800 0.93681800 0.39196500 1.0
Ca Ca22 1 0.20233900 0.93891900 0.89739900 1.0
Ca Ca23 1 0.70242500 0.44035900 0.89778600 1.0
Ca Ca24 1 0.05548400 0.29195900 0.10665000 1.0
Ca Ca25 1 0.05559800 0.79281400 0.10650000 1.0
Ca Ca26 1 0.55443700 0.29320700 0.10562800 1.0
Ca Ca27 1 0.55485300 0.79208400 0.10489600 1.0
Ca Ca28 1 0.44882300 0.70438700 0.39266800 1.0
Ca Ca29 1 0.45067500 0.70746600 0.89652700 1.0
Ca Ca30 1 0.95085100 0.70487300 0.39227900 1.0
Ca Ca31 1 0.95180100 0.70791400 0.89826100 1.0
Mn Mn32 1 0.00474700 0.99827400 0.49779700 1.0
Mn Mn33 1 0.00263000 0.49987900 0.49804800 1.0
Mn Mn34 1 0.50225900 0.99844900 0.49759800 1.0
Mn Mn35 1 0.50709500 0.50173100 0.00262600 1.0
Mn Mn36 1 0.50212600 0.49926700 0.49744600 1.0
Mn Mn37 1 0.25776800 0.25223500 0.00341500 1.0
Mn Mn38 1 0.25315500 0.24795300 0.49814200 1.0
Mn Mn39 1 0.25727200 0.75239400 0.00289000 1.0
Mn Mn40 1 0.25260500 0.74933000 0.49698800 1.0
Mn Mn41 1 0.75759500 0.25397400 0.00485900 1.0
Mn Mn42 1 0.75293600 0.24927200 0.49848400 1.0
Mn Mn43 1 0.75276400 0.74770400 0.49641300 1.0
Mn Mn44 1 0.10656400 0.08873400 0.24471300 1.0
Mn Mn45 1 0.11629100 0.09353900 0.75266600 1.0
Mn Mn46 1 0.10767000 0.60021400 0.24617000 1.0
Mn Mn47 1 0.11394400 0.60364700 0.75489600 1.0
Mn Mn48 1 0.60520800 0.08968000 0.24267500 1.0
Mn Mn49 1 0.60774800 0.09884200 0.74989100 1.0
Mn Mn50 1 0.60553000 0.59423100 0.24554500 1.0
Mn Mn51 1 0.61288600 0.59760600 0.75696400 1.0
Mn Mn52 1 0.35548700 0.40753900 0.24582200 1.0
Mn Mn53 1 0.36611000 0.40606700 0.75393900 1.0
Mn Mn54 1 0.35275400 0.89774900 0.24575100 1.0
Mn Mn55 1 0.36005900 0.90301100 0.75310700 1.0
Mn Mn56 1 0.85674700 0.40819300 0.24668600 1.0
Mn Mn57 1 0.86150700 0.41146900 0.75786100 1.0
Mn Mn58 1 0.85989600 0.89529400 0.24341400 1.0
Mn Mn59 1 0.86697300 0.90088200 0.75297700 1.0
Fe Fe60 1 0.00860500 0.00091000 0.00378100 1.0
Fe Fe61 1 0.00710700 0.50168300 0.00361500 1.0
Fe Fe62 1 0.50604100 0.00134800 0.00294600 1.0
Fe Fe63 1 0.75661900 0.74925600 0.00214900 1.0
O O64 1 0.12793800 0.11818800 0.49277900 1.0
O O65 1 0.12994000 0.12205100 0.99440500 1.0
O O66 1 0.12081300 0.62373000 0.48957400 1.0
O O67 1 0.12647700 0.62780600 0.99335400 1.0
O O68 1 0.62432200 0.12201100 0.49387600 1.0
O O69 1 0.62950700 0.12741200 0.99731600 1.0
O O70 1 0.62205500 0.62333200 0.49125000 1.0
O O71 1 0.62418500 0.61879300 0.99137600 1.0
O O72 1 0.13921000 0.38014800 0.01591500 1.0
O O73 1 0.12979800 0.37638100 0.50383700 1.0
O O74 1 0.13701300 0.87880900 0.01184900 1.0
O O75 1 0.13167900 0.87705700 0.50064600 1.0
O O76 1 0.63960800 0.38276100 0.01560500 1.0
O O77 1 0.62889600 0.37644800 0.50216600 1.0
O O78 1 0.63324000 0.87756000 0.01301300 1.0
O O79 1 0.62610100 0.87220800 0.49918600 1.0
O O80 1 0.37115200 0.11611100 0.49153300 1.0
O O81 1 0.37308300 0.12074000 0.99296800 1.0
O O82 1 0.37552100 0.62359500 0.49189800 1.0
O O83 1 0.37812000 0.62646500 0.99369700 1.0
O O84 1 0.87701800 0.12127400 0.49574000 1.0
O O85 1 0.87824900 0.12288700 0.99722000 1.0
O O86 1 0.87554800 0.62229900 0.49158200 1.0
O O87 1 0.87455100 0.61679700 0.99003100 1.0
O O88 1 0.38787100 0.38626800 0.01556700 1.0
O O89 1 0.37910000 0.37676000 0.50306400 1.0
O O90 1 0.38327500 0.88292000 0.01340800 1.0
O O91 1 0.37850000 0.87940900 0.50410800 1.0
O O92 1 0.88446500 0.38170100 0.01372200 1.0
O O93 1 0.87909900 0.37698100 0.50255800 1.0
O O94 1 0.88845100 0.88214800 0.01427700 1.0
O O95 1 0.88066400 0.87421000 0.50050300 1.0
O O96 1 0.08820700 0.09129600 0.13447600 1.0
O O97 1 0.08497600 0.07583900 0.63801200 1.0
O O98 1 0.07845000 0.59507800 0.13217200 1.0
O O99 1 0.07173400 0.58302200 0.63779300 1.0
O O100 1 0.57870500 0.09351700 0.13211700 1.0
O O101 1 0.57401400 0.07914200 0.63445400 1.0
O O102 1 0.57836900 0.59694900 0.13491900 1.0
O O103 1 0.57557300 0.58050700 0.64124700 1.0
O O104 1 0.43179400 0.41765400 0.35921200 1.0
O O105 1 0.44514100 0.41467000 0.86824800 1.0
O O106 1 0.43337600 0.91267500 0.36055700 1.0
O O107 1 0.44666600 0.91489600 0.86944400 1.0
O O108 1 0.93328500 0.41708100 0.35994200 1.0
O O109 1 0.94645700 0.41434200 0.87074400 1.0
O O110 1 0.93830800 0.91358100 0.35894800 1.0
O O111 1 0.94830300 0.91169100 0.86950900 1.0
O O112 1 0.33740300 0.29284900 0.13786900 1.0
O O113 1 0.32923000 0.30028700 0.63915500 1.0
O O114 1 0.32686100 0.78842700 0.13329400 1.0
O O115 1 0.31974200 0.80291500 0.63797900 1.0
O O116 1 0.83602900 0.29447100 0.13773600 1.0
O O117 1 0.82565700 0.31297700 0.64266400 1.0
O O118 1 0.83262300 0.78410100 0.13225000 1.0
O O119 1 0.82445300 0.80540000 0.63714800 1.0
O O120 1 0.18208100 0.19062500 0.35864800 1.0
O O121 1 0.19278600 0.20442800 0.86495100 1.0
O O122 1 0.19099500 0.69902600 0.36071500 1.0
O O123 1 0.20154300 0.71052400 0.87025700 1.0
O O124 1 0.68297000 0.18603400 0.35778700 1.0
O O125 1 0.68586900 0.20713600 0.86506200 1.0
O O126 1 0.69147400 0.68982100 0.35968400 1.0
O O127 1 0.69902600 0.70467000 0.86958600 1.0
O O128 1 0.42693800 0.05923900 0.23979500 1.0
O O129 1 0.42813100 0.06554200 0.74390700 1.0
O O130 1 0.42762800 0.57812500 0.24837800 1.0
O O131 1 0.43785700 0.58033000 0.76009900 1.0
O O132 1 0.92754400 0.06224300 0.23817400 1.0
O O133 1 0.94166800 0.06566700 0.75090800 1.0
O O134 1 0.92871700 0.57628600 0.24851900 1.0
O O135 1 0.93832300 0.57863900 0.76204000 1.0
O O136 1 0.17622600 0.42822400 0.23962400 1.0
O O137 1 0.19035000 0.43916200 0.75204000 1.0
O O138 1 0.17540400 0.91934700 0.24702800 1.0
O O139 1 0.18711000 0.92817600 0.76067000 1.0
O O140 1 0.67515300 0.42510800 0.23904500 1.0
O O141 1 0.68486100 0.43129400 0.76084500 1.0
O O142 1 0.68116300 0.92373900 0.23858500 1.0
O O143 1 0.69237800 0.94011900 0.75322400 1.0
