Sr4Ca4Mn5Fe3O20
High-Entropy Materials HEAMP-ID: mp-1076190 · Space group: P1 (#1)
Basic Information
Formula
Sr4Ca4Mn5Fe3O20
MP-ID
mp-1076190
Elements
5
Sites
144
Density
4.3397
g/cm³
Volume
1,948.39
ų
Cell a
11.0376
Å
Cell b
11.1674
Å
Cell c
17.6574
Å
α Angle
108.44
°
β Angle
108.29
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 5.59 | 15.8070 | 19.3 | (0,0,1) |
| 8.40 | 10.5290 | 2.4 | (0,1,0) |
| 11.20 | 7.9035 | 38.8 | (0,0,2) |
| 11.27 | 7.8505 | 1.5 | (1,-1,0) |
| 11.54 | 7.6652 | 2.6 | (0,1,-2) |
| 12.60 | 7.0274 | 1.0 | (1,1,0) |
| 16.11 | 5.5016 | 1.2 | (0,1,2) |
| 16.83 | 5.2690 | 1.8 | (0,0,3) |
| 16.84 | 5.2652 | 3.7 | (0,2,-2) |
| 16.84 | 5.2645 | 3.6 | (0,2,0) |
| 19.81 | 4.4808 | 1.1 | (2,-1,-2) |
| 22.65 | 3.9253 | 1.4 | (2,-2,0) |
| 22.65 | 3.9250 | 1.4 | (2,2,-2) |
| 23.21 | 3.8326 | 6.3 | (0,2,-4) |
| 23.21 | 3.8318 | 6.2 | (0,2,2) |
| 23.35 | 3.8104 | 1.6 | (2,2,-3) |
| 23.35 | 3.8104 | 1.6 | (2,-2,-1) |
| 23.36 | 3.8088 | 1.7 | (2,-2,1) |
| 23.36 | 3.8083 | 1.7 | (2,2,-1) |
| 25.32 | 3.5170 | 1.3 | (2,2,-4) |
| 25.33 | 3.5168 | 1.2 | (2,-2,-2) |
| 25.34 | 3.5143 | 2.8 | (2,-2,2) |
| 25.35 | 3.5137 | 2.9 | (2,2,0) |
| 28.23 | 3.1614 | 1.9 | (0,0,5) |
Energy Properties
Formation Energy/atom
-2.46668
eV/atom
Energy/atom
-7.60477
eV/atom
Energy above Hull
0.0699
eV/atom
Uncorrected Energy
-6.8034
eV/atom
Volume/atom
13.53
ų
c/a Ratio
1.5998
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
139.6502
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.071670
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
6.2827
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.341%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0819
smaller = more stable mixing
VEC
4.306
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.085
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-1076190
Reference Citation
The crystal structure and related material properties of Sr4Ca4Mn5Fe3O20 were obtained from the Materials Project database (MP-ID: mp-1076190, 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_Sr4Ca4Mn5Fe3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.03760507
_cell_length_b 11.16738907
_cell_length_c 17.65741270
_cell_angle_alpha 108.44489179
_cell_angle_beta 108.29048084
_cell_angle_gamma 90.00394755
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4Mn5Fe3O20
_chemical_formula_sum 'Sr16 Ca16 Mn20 Fe12 O80'
_cell_volume 1948.38827880
_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 0.30801100 0.55969100 0.61103200 1.0
Sr Sr1 1 0.80701100 0.05743800 0.60867700 1.0
Sr Sr2 1 0.81017700 0.55931900 0.61057800 1.0
Sr Sr3 1 0.19512800 0.43871400 0.38620000 1.0
Sr Sr4 1 0.19919000 0.44304200 0.89349900 1.0
Sr Sr5 1 0.69694200 0.43972300 0.38677200 1.0
Sr Sr6 1 0.69785900 0.93819000 0.38701300 1.0
Sr Sr7 1 0.69982200 0.94049100 0.89247400 1.0
Sr Sr8 1 0.06086100 0.30003000 0.61037600 1.0
Sr Sr9 1 0.05912500 0.80163300 0.61027300 1.0
Sr Sr10 1 0.55825800 0.30096300 0.61032800 1.0
Sr Sr11 1 0.55685200 0.80110400 0.60887500 1.0
Sr Sr12 1 0.44588700 0.19799100 0.38726200 1.0
Sr Sr13 1 0.44998800 0.19989100 0.89074600 1.0
Sr Sr14 1 0.94844700 0.19697100 0.38632300 1.0
Sr Sr15 1 0.94815700 0.20027800 0.89173100 1.0
Ca Ca16 1 0.30520500 0.06293200 0.10591200 1.0
Ca Ca17 1 0.30615800 0.05984200 0.60437800 1.0
Ca Ca18 1 0.30727500 0.56484200 0.10870800 1.0
Ca Ca19 1 0.80478600 0.06296500 0.10534800 1.0
Ca Ca20 1 0.80689100 0.56308200 0.10739900 1.0
Ca Ca21 1 0.19954100 0.93688200 0.39201400 1.0
Ca Ca22 1 0.20270100 0.93760400 0.89716000 1.0
Ca Ca23 1 0.70231200 0.44144900 0.89754000 1.0
Ca Ca24 1 0.05543300 0.29341900 0.10676000 1.0
Ca Ca25 1 0.05617200 0.79292600 0.10639100 1.0
Ca Ca26 1 0.55486700 0.29300100 0.10530100 1.0
Ca Ca27 1 0.55497100 0.79257900 0.10500200 1.0
Ca Ca28 1 0.44845700 0.70479200 0.39266200 1.0
Ca Ca29 1 0.45099400 0.70701200 0.89663500 1.0
Ca Ca30 1 0.94865400 0.70474000 0.39096300 1.0
Ca Ca31 1 0.95125800 0.70745800 0.89759200 1.0
Mn Mn32 1 0.00506500 0.99943700 0.49897500 1.0
Mn Mn33 1 0.00235800 0.49940100 0.49741700 1.0
Mn Mn34 1 0.25678500 0.25141700 0.00368900 1.0
Mn Mn35 1 0.25225000 0.24825600 0.49802200 1.0
Mn Mn36 1 0.10707200 0.08999800 0.24490500 1.0
Mn Mn37 1 0.11749500 0.09518800 0.75460000 1.0
Mn Mn38 1 0.10901400 0.60080600 0.24750200 1.0
Mn Mn39 1 0.11401900 0.60398300 0.75557600 1.0
Mn Mn40 1 0.60765600 0.09285300 0.24530600 1.0
Mn Mn41 1 0.60916300 0.10023100 0.74983400 1.0
Mn Mn42 1 0.60766200 0.59642700 0.24654600 1.0
Mn Mn43 1 0.61241600 0.59778500 0.75463300 1.0
Mn Mn44 1 0.35842400 0.40589400 0.24622400 1.0
Mn Mn45 1 0.36599700 0.40459300 0.75476500 1.0
Mn Mn46 1 0.35539900 0.89720300 0.24718300 1.0
Mn Mn47 1 0.36017000 0.90153100 0.75126900 1.0
Mn Mn48 1 0.85745100 0.40548300 0.24486200 1.0
Mn Mn49 1 0.86120500 0.40811100 0.75495900 1.0
Mn Mn50 1 0.85982600 0.89562000 0.24409800 1.0
Mn Mn51 1 0.86636000 0.89957700 0.75161600 1.0
Fe Fe52 1 0.00810700 0.00150100 0.00364500 1.0
Fe Fe53 1 0.00635500 0.50199100 0.00362000 1.0
Fe Fe54 1 0.50603600 0.00134100 0.00342800 1.0
Fe Fe55 1 0.50159100 0.99909900 0.49790100 1.0
Fe Fe56 1 0.50665300 0.50166400 0.00290500 1.0
Fe Fe57 1 0.50133300 0.49837300 0.49647100 1.0
Fe Fe58 1 0.25648400 0.75213100 0.00280500 1.0
Fe Fe59 1 0.25116000 0.74937900 0.49725400 1.0
Fe Fe60 1 0.75698200 0.25350900 0.00467600 1.0
Fe Fe61 1 0.75388800 0.24977600 0.49865900 1.0
Fe Fe62 1 0.75633600 0.74992100 0.00208600 1.0
Fe Fe63 1 0.75304100 0.74766100 0.49655600 1.0
O O64 1 0.12768100 0.11737800 0.49137100 1.0
O O65 1 0.13002100 0.12219400 0.99320000 1.0
O O66 1 0.11888500 0.62228800 0.48939400 1.0
O O67 1 0.12334300 0.62513400 0.99319800 1.0
O O68 1 0.62441100 0.12275300 0.49339900 1.0
O O69 1 0.62557300 0.12436200 0.99594900 1.0
O O70 1 0.62166200 0.62282500 0.49056200 1.0
O O71 1 0.62474000 0.62080200 0.99009100 1.0
O O72 1 0.13817000 0.37977100 0.01549800 1.0
O O73 1 0.13120900 0.37675600 0.50558000 1.0
O O74 1 0.13589900 0.88044500 0.01184600 1.0
O O75 1 0.13083300 0.87963300 0.50356000 1.0
O O76 1 0.63708400 0.38332900 0.01521000 1.0
O O77 1 0.63103000 0.37725800 0.50472300 1.0
O O78 1 0.63387500 0.87817900 0.01293400 1.0
O O79 1 0.62757400 0.87350400 0.50133800 1.0
O O80 1 0.37002600 0.11931500 0.49192100 1.0
O O81 1 0.37202100 0.11975000 0.99288600 1.0
O O82 1 0.37407100 0.62214400 0.49101500 1.0
O O83 1 0.37823400 0.62353400 0.99353800 1.0
O O84 1 0.87807000 0.12055300 0.49481800 1.0
O O85 1 0.87747900 0.12097100 0.99460600 1.0
O O86 1 0.87630300 0.62096500 0.49166400 1.0
O O87 1 0.87437700 0.61848000 0.98980400 1.0
O O88 1 0.38444900 0.38213900 0.01454900 1.0
O O89 1 0.37861900 0.37599600 0.50468400 1.0
O O90 1 0.38538800 0.88434800 0.01324400 1.0
O O91 1 0.37713500 0.88182200 0.50544600 1.0
O O92 1 0.88493400 0.38490500 0.01332700 1.0
O O93 1 0.88123100 0.37868900 0.50354900 1.0
O O94 1 0.88793000 0.88156200 0.01382200 1.0
O O95 1 0.88238900 0.87682000 0.50228100 1.0
O O96 1 0.08640600 0.09405200 0.13413600 1.0
O O97 1 0.08490000 0.08039600 0.63992300 1.0
O O98 1 0.07842400 0.59688900 0.13437700 1.0
O O99 1 0.07324200 0.58526700 0.64034400 1.0
O O100 1 0.58008700 0.09598700 0.13496300 1.0
O O101 1 0.57437300 0.08168200 0.63388400 1.0
O O102 1 0.57643500 0.59660500 0.13455500 1.0
O O103 1 0.57324800 0.58054400 0.63782300 1.0
O O104 1 0.43640900 0.41383500 0.36326200 1.0
O O105 1 0.44578400 0.41307800 0.86897600 1.0
O O106 1 0.43570100 0.91217200 0.36307000 1.0
O O107 1 0.44415400 0.91112700 0.86658000 1.0
O O108 1 0.93295600 0.41325200 0.35765000 1.0
O O109 1 0.94335600 0.41238400 0.86753000 1.0
O O110 1 0.93956600 0.90975200 0.35838100 1.0
O O111 1 0.94682000 0.90864800 0.86698700 1.0
O O112 1 0.33098800 0.28870200 0.13180600 1.0
O O113 1 0.32775400 0.29896100 0.64065300 1.0
O O114 1 0.32724000 0.78906600 0.13478100 1.0
O O115 1 0.31887800 0.80017100 0.63486100 1.0
O O116 1 0.83416100 0.29067900 0.13439700 1.0
O O117 1 0.82602400 0.30826000 0.63822500 1.0
O O118 1 0.83156300 0.78501800 0.13254800 1.0
O O119 1 0.82448000 0.80249000 0.63429200 1.0
O O120 1 0.18160000 0.19192800 0.35877000 1.0
O O121 1 0.19329800 0.20612100 0.87089400 1.0
O O122 1 0.19105800 0.70247700 0.36374900 1.0
O O123 1 0.20037400 0.71037400 0.86955000 1.0
O O124 1 0.68731100 0.19077600 0.36222300 1.0
O O125 1 0.68623300 0.20735900 0.86585100 1.0
O O126 1 0.69477500 0.69341300 0.36247100 1.0
O O127 1 0.69842100 0.70455500 0.86692000 1.0
O O128 1 0.42971600 0.05955800 0.24075700 1.0
O O129 1 0.42998400 0.06410700 0.74376100 1.0
O O130 1 0.43033600 0.57795600 0.24901900 1.0
O O131 1 0.44022000 0.57666800 0.75958700 1.0
O O132 1 0.92830200 0.06112000 0.23885700 1.0
O O133 1 0.94084700 0.06350200 0.75074000 1.0
O O134 1 0.92819000 0.57510800 0.24810100 1.0
O O135 1 0.93991900 0.57585100 0.76078900 1.0
O O136 1 0.17478100 0.43222300 0.24017000 1.0
O O137 1 0.19214900 0.44023800 0.75284800 1.0
O O138 1 0.17901200 0.92192900 0.24739700 1.0
O O139 1 0.18919300 0.93052100 0.76027600 1.0
O O140 1 0.67669400 0.42670700 0.23907200 1.0
O O141 1 0.68709000 0.43282400 0.75929500 1.0
O O142 1 0.68182100 0.92534200 0.23977300 1.0
O O143 1 0.69193800 0.94058500 0.75221100 1.0
