Sr3Ca5FeCo7O20
High-Entropy Materials HEAMP-ID: mp-1076479 · Space group: P1 (#1)
Basic Information
Formula
Sr3Ca5FeCo7O20
MP-ID
mp-1076479
Elements
5
Sites
144
Density
4.4674
g/cm³
Volume
1,860.93
ų
Cell a
10.7369
Å
Cell b
11.1932
Å
Cell c
17.3282
Å
α Angle
108.92
°
β Angle
108.21
°
γ Angle
89.62
°
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 |
|---|---|---|---|
| 5.71 | 15.4849 | 12.3 | (0,0,1) |
| 8.40 | 10.5298 | 3.0 | (0,1,0) |
| 8.72 | 10.1464 | 1.4 | (1,0,-1) |
| 8.72 | 10.1422 | 1.2 | (1,0,0) |
| 11.43 | 7.7424 | 25.4 | (0,0,2) |
| 11.46 | 7.7227 | 1.5 | (1,-1,0) |
| 11.67 | 7.5848 | 1.4 | (0,1,-2) |
| 16.22 | 5.4646 | 1.2 | (1,-1,2) |
| 16.84 | 5.2649 | 3.6 | (0,2,0) |
| 16.85 | 5.2616 | 3.5 | (0,2,-2) |
| 17.18 | 5.1616 | 1.1 | (0,0,3) |
| 22.88 | 3.8870 | 3.0 | (2,2,-2) |
| 22.97 | 3.8712 | 4.7 | (0,0,4) |
| 23.03 | 3.8614 | 3.0 | (2,-2,0) |
| 23.43 | 3.7961 | 10.0 | (0,2,2) |
| 23.46 | 3.7924 | 9.7 | (0,2,-4) |
| 23.60 | 3.7702 | 1.5 | (2,2,-1) |
| 23.60 | 3.7699 | 1.2 | (2,2,-3) |
| 23.74 | 3.7476 | 1.2 | (2,-2,-1) |
| 23.76 | 3.7456 | 1.4 | (2,-2,1) |
| 25.64 | 3.4741 | 2.1 | (2,2,0) |
| 25.65 | 3.4736 | 2.0 | (2,2,-4) |
| 25.77 | 3.4571 | 1.9 | (2,-2,-2) |
| 25.79 | 3.4539 | 2.2 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-2.16864
eV/atom
Energy/atom
-6.95943
eV/atom
Energy above Hull
0.0402
eV/atom
Uncorrected Energy
-6.1966
eV/atom
Volume/atom
12.92
ų
c/a Ratio
1.6139
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
119.9823
μB
Mag. Ordering
FM
Mag. Sites
99
Magnetization/Volume
0.064470
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
7.4601
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.305%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0434
smaller = more stable mixing
VEC
4.639
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.911
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-1076479
Reference Citation
The crystal structure and related material properties of Sr3Ca5FeCo7O20 were obtained from the Materials Project database (MP-ID: mp-1076479, 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_Sr3Ca5FeCo7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.73687198
_cell_length_b 11.19320144
_cell_length_c 17.32815340
_cell_angle_alpha 108.91518556
_cell_angle_beta 108.21273384
_cell_angle_gamma 89.61993068
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca5FeCo7O20
_chemical_formula_sum 'Sr12 Ca20 Fe4 Co28 O80'
_cell_volume 1860.92998889
_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 0.30849100 0.56724200 0.60835900 1.0
Sr Sr1 1 0.80571600 0.05854700 0.60864200 1.0
Sr Sr2 1 0.80340400 0.55918100 0.60963400 1.0
Sr Sr3 1 0.19450300 0.43959500 0.38396300 1.0
Sr Sr4 1 0.19777000 0.43716500 0.89367200 1.0
Sr Sr5 1 0.69262600 0.93130900 0.38364900 1.0
Sr Sr6 1 0.05713300 0.29558300 0.60881200 1.0
Sr Sr7 1 0.05698500 0.79989700 0.61072800 1.0
Sr Sr8 1 0.56078400 0.29653700 0.60985800 1.0
Sr Sr9 1 0.44752300 0.20364800 0.89008900 1.0
Sr Sr10 1 0.94404000 0.19983800 0.38413900 1.0
Sr Sr11 1 0.94678200 0.19836800 0.88962700 1.0
Ca Ca12 1 0.30666200 0.06848200 0.11201100 1.0
Ca Ca13 1 0.30931500 0.06584100 0.60582300 1.0
Ca Ca14 1 0.30815700 0.57054500 0.11370500 1.0
Ca Ca15 1 0.80296900 0.06651100 0.10979500 1.0
Ca Ca16 1 0.80405600 0.56823600 0.11209100 1.0
Ca Ca17 1 0.20027100 0.93113300 0.38841500 1.0
Ca Ca18 1 0.19234800 0.93614300 0.89409500 1.0
Ca Ca19 1 0.69372800 0.43007100 0.38939600 1.0
Ca Ca20 1 0.69671100 0.43167600 0.89376300 1.0
Ca Ca21 1 0.69751300 0.93529400 0.89090600 1.0
Ca Ca22 1 0.05673500 0.29134400 0.11092000 1.0
Ca Ca23 1 0.05435700 0.79478200 0.11145400 1.0
Ca Ca24 1 0.55103000 0.29460700 0.11199900 1.0
Ca Ca25 1 0.55567500 0.79246800 0.11052900 1.0
Ca Ca26 1 0.55212300 0.79289200 0.60760200 1.0
Ca Ca27 1 0.45086700 0.20773600 0.38964500 1.0
Ca Ca28 1 0.44340500 0.70305400 0.38959900 1.0
Ca Ca29 1 0.44700900 0.71443400 0.89479500 1.0
Ca Ca30 1 0.94665900 0.70444700 0.38816400 1.0
Ca Ca31 1 0.94343400 0.71224200 0.89432200 1.0
Fe Fe32 1 0.10827700 0.59731100 0.75373700 1.0
Fe Fe33 1 0.61084900 0.59877200 0.75478000 1.0
Fe Fe34 1 0.36355800 0.41284900 0.75302200 1.0
Fe Fe35 1 0.36279200 0.91054400 0.75253200 1.0
Co Co36 1 0.00966500 0.00358800 0.00620400 1.0
Co Co37 1 0.00291900 0.99594300 0.49591300 1.0
Co Co38 1 0.00719300 0.50274800 0.00629400 1.0
Co Co39 1 0.00034400 0.50077300 0.49675800 1.0
Co Co40 1 0.50623600 0.00094100 0.00213600 1.0
Co Co41 1 0.50254200 0.99522800 0.49600000 1.0
Co Co42 1 0.50640200 0.50116700 0.00426100 1.0
Co Co43 1 0.50297400 0.49987500 0.49495900 1.0
Co Co44 1 0.25820000 0.25330600 0.00734600 1.0
Co Co45 1 0.25502900 0.24837100 0.49577500 1.0
Co Co46 1 0.25694500 0.75375800 0.00318100 1.0
Co Co47 1 0.25448100 0.75309300 0.49937000 1.0
Co Co48 1 0.75900200 0.25458100 0.00972600 1.0
Co Co49 1 0.75102900 0.24565500 0.49408500 1.0
Co Co50 1 0.75629200 0.75124100 0.00111200 1.0
Co Co51 1 0.74992900 0.74368300 0.49372900 1.0
Co Co52 1 0.11074900 0.08932600 0.24725600 1.0
Co Co53 1 0.11231900 0.09000600 0.75114900 1.0
Co Co54 1 0.10636200 0.59627600 0.24590500 1.0
Co Co55 1 0.60383200 0.09268000 0.24681300 1.0
Co Co56 1 0.60668000 0.09187200 0.74852700 1.0
Co Co57 1 0.60723100 0.59017100 0.24840500 1.0
Co Co58 1 0.36053800 0.40601100 0.24755500 1.0
Co Co59 1 0.35581500 0.90441900 0.24951500 1.0
Co Co60 1 0.85356600 0.40860400 0.24822300 1.0
Co Co61 1 0.85866900 0.41011800 0.75535300 1.0
Co Co62 1 0.86061700 0.90169200 0.24567800 1.0
Co Co63 1 0.85596600 0.90023500 0.75052600 1.0
O O64 1 0.13253400 0.12524600 0.48932600 1.0
O O65 1 0.13042000 0.12446900 0.99448600 1.0
O O66 1 0.12014600 0.62952300 0.48455500 1.0
O O67 1 0.12968300 0.63480200 0.99346000 1.0
O O68 1 0.62501400 0.12234800 0.48573500 1.0
O O69 1 0.63347600 0.13071400 0.99510200 1.0
O O70 1 0.62334800 0.62023600 0.48288900 1.0
O O71 1 0.63119100 0.63009900 0.98984100 1.0
O O72 1 0.13173100 0.38896500 0.01691900 1.0
O O73 1 0.12568900 0.38515500 0.50468700 1.0
O O74 1 0.13087700 0.88778300 0.01445900 1.0
O O75 1 0.13227200 0.88471100 0.50313700 1.0
O O76 1 0.63454000 0.39150400 0.01751900 1.0
O O77 1 0.63018100 0.37085500 0.50185800 1.0
O O78 1 0.63257700 0.88866100 0.01615500 1.0
O O79 1 0.62339200 0.87362700 0.50451400 1.0
O O80 1 0.37767800 0.10944000 0.48521700 1.0
O O81 1 0.37944000 0.11075200 0.99343500 1.0
O O82 1 0.37368000 0.62474400 0.48656000 1.0
O O83 1 0.38546300 0.61761500 0.99412800 1.0
O O84 1 0.87835300 0.11450000 0.49130100 1.0
O O85 1 0.87821100 0.10889500 0.99369100 1.0
O O86 1 0.87249800 0.61107200 0.48584200 1.0
O O87 1 0.87832700 0.60972200 0.98940500 1.0
O O88 1 0.38449900 0.38323800 0.01812200 1.0
O O89 1 0.37646100 0.37199100 0.50279400 1.0
O O90 1 0.38303200 0.87767600 0.01614800 1.0
O O91 1 0.37866100 0.88108800 0.51015600 1.0
O O92 1 0.87979300 0.37566600 0.01483600 1.0
O O93 1 0.87427700 0.37111400 0.50367800 1.0
O O94 1 0.88309500 0.87577000 0.01632900 1.0
O O95 1 0.87815900 0.86852200 0.50229300 1.0
O O96 1 0.09377500 0.10419800 0.14262200 1.0
O O97 1 0.08767900 0.08607800 0.64085700 1.0
O O98 1 0.08553100 0.60640300 0.13926900 1.0
O O99 1 0.07673100 0.59476400 0.63988700 1.0
O O100 1 0.58757900 0.10689600 0.14268800 1.0
O O101 1 0.58219000 0.09087800 0.63934800 1.0
O O102 1 0.59032700 0.60545200 0.14351600 1.0
O O103 1 0.58116000 0.60118600 0.64250200 1.0
O O104 1 0.43990800 0.39842700 0.35395700 1.0
O O105 1 0.45206900 0.40440500 0.86303600 1.0
O O106 1 0.43529600 0.89438100 0.35654600 1.0
O O107 1 0.45907300 0.90301700 0.86357000 1.0
O O108 1 0.93561000 0.40492100 0.35558100 1.0
O O109 1 0.94295700 0.40113100 0.86123200 1.0
O O110 1 0.94231500 0.90154500 0.35535900 1.0
O O111 1 0.94520500 0.89930100 0.85990200 1.0
O O112 1 0.34403300 0.28657200 0.14366300 1.0
O O113 1 0.33634600 0.29204900 0.64203900 1.0
O O114 1 0.34118000 0.78940400 0.14391800 1.0
O O115 1 0.33735000 0.79571800 0.64205900 1.0
O O116 1 0.84147900 0.28824200 0.14339300 1.0
O O117 1 0.83019100 0.30376000 0.64552800 1.0
O O118 1 0.84027300 0.78308700 0.14081600 1.0
O O119 1 0.82632200 0.79555100 0.64098700 1.0
O O120 1 0.19131700 0.20131300 0.35449700 1.0
O O121 1 0.18982000 0.20501900 0.85772400 1.0
O O122 1 0.19122000 0.70804400 0.35130900 1.0
O O123 1 0.20482400 0.71723400 0.86257100 1.0
O O124 1 0.68512100 0.20192600 0.35597100 1.0
O O125 1 0.68678700 0.20840700 0.85551700 1.0
O O126 1 0.69536000 0.69920900 0.35422400 1.0
O O127 1 0.70500800 0.72017800 0.86298600 1.0
O O128 1 0.42478900 0.06463700 0.24942400 1.0
O O129 1 0.42294300 0.06646400 0.74406700 1.0
O O130 1 0.42640000 0.56824400 0.24882800 1.0
O O131 1 0.43258900 0.57571000 0.75872800 1.0
O O132 1 0.92782300 0.05671100 0.23965800 1.0
O O133 1 0.93339600 0.05606300 0.74947100 1.0
O O134 1 0.92538800 0.56702700 0.24774200 1.0
O O135 1 0.93342500 0.57311800 0.76087800 1.0
O O136 1 0.17645400 0.43477700 0.23938100 1.0
O O137 1 0.18419900 0.43993900 0.75240100 1.0
O O138 1 0.17454800 0.92775800 0.24774600 1.0
O O139 1 0.18686700 0.93373800 0.76025700 1.0
O O140 1 0.67210000 0.42767000 0.24767200 1.0
O O141 1 0.67927000 0.44056000 0.75941800 1.0
O O142 1 0.67861500 0.93330600 0.24090600 1.0
O O143 1 0.67467800 0.93139600 0.75175100 1.0
