Sr2Ca2Fe3CoO10
High-Entropy Materials HEAMP-ID: mp-1076147 · Space group: P1 (#1)
Basic Information
Formula
Sr2Ca2Fe3CoO10
MP-ID
mp-1076147
Elements
5
Sites
144
Density
4.4463
g/cm³
Volume
1,917.69
ų
Cell a
10.9039
Å
Cell b
11.3389
Å
Cell c
17.4164
Å
α Angle
109.21
°
β Angle
108.41
°
γ Angle
89.70
°
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 |
|---|---|---|---|
| 5.70 | 15.5108 | 17.2 | (0,0,1) |
| 8.31 | 10.6425 | 2.4 | (0,1,0) |
| 11.29 | 7.8389 | 1.6 | (1,-1,0) |
| 11.41 | 7.7554 | 31.6 | (0,0,2) |
| 11.57 | 7.6483 | 2.5 | (0,1,-2) |
| 12.61 | 7.0190 | 1.0 | (1,1,0) |
| 16.30 | 5.4380 | 1.3 | (0,1,2) |
| 16.64 | 5.3284 | 3.2 | (0,2,-2) |
| 16.66 | 5.3213 | 3.2 | (0,2,0) |
| 17.15 | 5.1703 | 2.0 | (0,0,3) |
| 20.04 | 4.4307 | 1.0 | (2,-1,-2) |
| 22.93 | 3.8777 | 1.6 | (0,0,4) |
| 23.26 | 3.8242 | 11.6 | (0,2,-4) |
| 23.28 | 3.8208 | 1.6 | (2,2,-3) |
| 23.31 | 3.8167 | 1.6 | (2,2,-1) |
| 23.31 | 3.8163 | 10.4 | (0,2,2) |
| 23.41 | 3.8006 | 1.8 | (2,-2,1) |
| 23.41 | 3.7994 | 1.4 | (2,-2,-1) |
| 25.33 | 3.5159 | 1.4 | (2,2,-4) |
| 25.38 | 3.5095 | 3.4 | (2,2,0) |
| 25.46 | 3.4990 | 3.3 | (2,-2,2) |
| 25.47 | 3.4972 | 1.5 | (2,-2,-2) |
| 28.45 | 3.1372 | 1.5 | (2,2,-5) |
| 28.51 | 3.1304 | 2.0 | (2,2,1) |
Energy Properties
Formation Energy/atom
-2.31576
eV/atom
Energy/atom
-7.28349
eV/atom
Energy above Hull
0.0400
eV/atom
Uncorrected Energy
-6.4348
eV/atom
Volume/atom
13.32
ų
c/a Ratio
1.5973
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
137.6640
μB
Mag. Ordering
FM
Mag. Sites
76
Magnetization/Volume
0.071790
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
6.0721
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.371%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0501
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.171
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-1076147
Reference Citation
The crystal structure and related material properties of Sr2Ca2Fe3CoO10 were obtained from the Materials Project database (MP-ID: mp-1076147, 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_Sr2Ca2Fe3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90390221
_cell_length_b 11.33889292
_cell_length_c 17.41635838
_cell_angle_alpha 109.20883170
_cell_angle_beta 108.40553143
_cell_angle_gamma 89.69973887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2Fe3CoO10
_chemical_formula_sum 'Sr16 Ca16 Fe24 Co8 O80'
_cell_volume 1917.69460077
_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 0.30723800 0.56524400 0.61150000 1.0
Sr Sr1 1 0.80216700 0.06246000 0.60939700 1.0
Sr Sr2 1 0.80794200 0.56470300 0.61152300 1.0
Sr Sr3 1 0.19449700 0.43320100 0.38570100 1.0
Sr Sr4 1 0.19623900 0.43968200 0.89399100 1.0
Sr Sr5 1 0.69374600 0.43326900 0.38558900 1.0
Sr Sr6 1 0.69036000 0.93343700 0.38565600 1.0
Sr Sr7 1 0.70081000 0.93642000 0.89420400 1.0
Sr Sr8 1 0.05825300 0.29428000 0.61080500 1.0
Sr Sr9 1 0.05796900 0.79915900 0.61039200 1.0
Sr Sr10 1 0.55738500 0.29523700 0.61142000 1.0
Sr Sr11 1 0.55647100 0.79856500 0.61015300 1.0
Sr Sr12 1 0.44417100 0.19951300 0.38612800 1.0
Sr Sr13 1 0.45245000 0.20627400 0.89305600 1.0
Sr Sr14 1 0.94490400 0.20037300 0.38627200 1.0
Sr Sr15 1 0.94510500 0.20667100 0.89371500 1.0
Ca Ca16 1 0.30347900 0.06739200 0.10562400 1.0
Ca Ca17 1 0.30850600 0.06389700 0.60493800 1.0
Ca Ca18 1 0.29941000 0.56882000 0.10765900 1.0
Ca Ca19 1 0.80342600 0.06932100 0.10525100 1.0
Ca Ca20 1 0.79985800 0.56691700 0.10689300 1.0
Ca Ca21 1 0.20302000 0.93145000 0.39091100 1.0
Ca Ca22 1 0.19968800 0.93382800 0.89716900 1.0
Ca Ca23 1 0.69521400 0.43513900 0.89813200 1.0
Ca Ca24 1 0.04885100 0.28701000 0.10652300 1.0
Ca Ca25 1 0.05172600 0.78771900 0.10645900 1.0
Ca Ca26 1 0.55583200 0.28703000 0.10493200 1.0
Ca Ca27 1 0.55274100 0.78718900 0.10454000 1.0
Ca Ca28 1 0.44402200 0.71219600 0.39034900 1.0
Ca Ca29 1 0.44749000 0.71333400 0.89621800 1.0
Ca Ca30 1 0.94531000 0.71014900 0.39023100 1.0
Ca Ca31 1 0.94919800 0.71355400 0.89759300 1.0
Fe Fe32 1 0.00508800 0.99776300 0.49710800 1.0
Fe Fe33 1 0.00225600 0.49920400 0.49666400 1.0
Fe Fe34 1 0.50258300 0.49915400 0.49722000 1.0
Fe Fe35 1 0.25792200 0.25269100 0.00479000 1.0
Fe Fe36 1 0.25469200 0.24684800 0.49816000 1.0
Fe Fe37 1 0.25371200 0.74963700 0.49644300 1.0
Fe Fe38 1 0.75248500 0.24848900 0.49911100 1.0
Fe Fe39 1 0.75124300 0.74825400 0.49568600 1.0
Fe Fe40 1 0.10474200 0.08501400 0.24711900 1.0
Fe Fe41 1 0.11306100 0.09046900 0.75406400 1.0
Fe Fe42 1 0.10408600 0.59401900 0.24801900 1.0
Fe Fe43 1 0.10894400 0.59726400 0.75429800 1.0
Fe Fe44 1 0.60341300 0.08547400 0.24502300 1.0
Fe Fe45 1 0.60493200 0.09373800 0.75161600 1.0
Fe Fe46 1 0.60303500 0.59040100 0.24695600 1.0
Fe Fe47 1 0.60930500 0.59247100 0.75576500 1.0
Fe Fe48 1 0.35237700 0.41123300 0.24534200 1.0
Fe Fe49 1 0.36076000 0.41076100 0.75163100 1.0
Fe Fe50 1 0.34962700 0.90327300 0.24384900 1.0
Fe Fe51 1 0.35633100 0.90823300 0.75063900 1.0
Fe Fe52 1 0.85396000 0.41243600 0.24645400 1.0
Fe Fe53 1 0.85613000 0.41430400 0.75416400 1.0
Fe Fe54 1 0.85586500 0.90345100 0.24414100 1.0
Fe Fe55 1 0.86163100 0.90733900 0.75079500 1.0
Co Co56 1 0.01045000 0.00123700 0.00506100 1.0
Co Co57 1 0.00543100 0.50332800 0.00435600 1.0
Co Co58 1 0.50901400 0.00116300 0.00417100 1.0
Co Co59 1 0.50294300 0.99894200 0.49847600 1.0
Co Co60 1 0.50738500 0.50308900 0.00442000 1.0
Co Co61 1 0.25784500 0.75243500 0.00367000 1.0
Co Co62 1 0.75831700 0.25446100 0.00545600 1.0
Co Co63 1 0.75723500 0.74919100 0.00211900 1.0
O O64 1 0.12685400 0.11681500 0.48915700 1.0
O O65 1 0.12694600 0.11719000 0.99215700 1.0
O O66 1 0.11938300 0.62224400 0.48636100 1.0
O O67 1 0.11815900 0.62282100 0.99179500 1.0
O O68 1 0.61934800 0.11803200 0.49005500 1.0
O O69 1 0.62463200 0.11888000 0.99520400 1.0
O O70 1 0.62052300 0.62171900 0.48743300 1.0
O O71 1 0.61937300 0.61703600 0.98757900 1.0
O O72 1 0.13662900 0.38252100 0.01819900 1.0
O O73 1 0.13189900 0.37785800 0.50775100 1.0
O O74 1 0.14203100 0.87746200 0.01317500 1.0
O O75 1 0.13493100 0.87897800 0.50559000 1.0
O O76 1 0.63635300 0.38750600 0.01779800 1.0
O O77 1 0.63171300 0.37801200 0.50667000 1.0
O O78 1 0.64045200 0.87341500 0.01422800 1.0
O O79 1 0.62565500 0.87712300 0.50391000 1.0
O O80 1 0.37293000 0.11057100 0.48809900 1.0
O O81 1 0.37468600 0.11559500 0.99156300 1.0
O O82 1 0.37388500 0.62036000 0.48781800 1.0
O O83 1 0.37423100 0.62604100 0.99185800 1.0
O O84 1 0.87491700 0.11850800 0.49143500 1.0
O O85 1 0.88084900 0.11723600 0.99535000 1.0
O O86 1 0.87428200 0.61932900 0.48807500 1.0
O O87 1 0.87117300 0.62185900 0.98966700 1.0
O O88 1 0.38897200 0.38854700 0.01698100 1.0
O O89 1 0.38163700 0.37925900 0.50731000 1.0
O O90 1 0.39290100 0.88768200 0.01475500 1.0
O O91 1 0.38384100 0.88551300 0.50743600 1.0
O O92 1 0.88775600 0.39265100 0.01615500 1.0
O O93 1 0.88174600 0.38007500 0.50649400 1.0
O O94 1 0.89576300 0.88589900 0.01735000 1.0
O O95 1 0.88299900 0.87763100 0.50487800 1.0
O O96 1 0.10182500 0.11066600 0.14707500 1.0
O O97 1 0.09071200 0.09011600 0.64122000 1.0
O O98 1 0.09305100 0.61395300 0.14538000 1.0
O O99 1 0.07834300 0.59646000 0.64047300 1.0
O O100 1 0.59625400 0.11199400 0.14516000 1.0
O O101 1 0.58298900 0.09689600 0.64211500 1.0
O O102 1 0.59277000 0.61440000 0.14537100 1.0
O O103 1 0.58060800 0.59349600 0.64185800 1.0
O O104 1 0.43605200 0.40301300 0.35656400 1.0
O O105 1 0.44841700 0.39700200 0.85711800 1.0
O O106 1 0.43619300 0.89338300 0.35238000 1.0
O O107 1 0.44886000 0.89049200 0.85522700 1.0
O O108 1 0.93745600 0.40363600 0.35754700 1.0
O O109 1 0.94650100 0.39640500 0.85771200 1.0
O O110 1 0.94339200 0.89984100 0.35701500 1.0
O O111 1 0.95043200 0.88904000 0.85570500 1.0
O O112 1 0.34114900 0.28757500 0.13931700 1.0
O O113 1 0.33096000 0.28997000 0.63853400 1.0
O O114 1 0.33588300 0.78313400 0.13730100 1.0
O O115 1 0.32622800 0.79410300 0.63682800 1.0
O O116 1 0.84494500 0.28868200 0.14271500 1.0
O O117 1 0.82827000 0.29980500 0.63967600 1.0
O O118 1 0.84016300 0.78112900 0.13820000 1.0
O O119 1 0.82698100 0.79594400 0.63577100 1.0
O O120 1 0.18882300 0.20121100 0.36047500 1.0
O O121 1 0.19556400 0.20935600 0.86489500 1.0
O O122 1 0.19749100 0.70959000 0.36008700 1.0
O O123 1 0.20333200 0.71467500 0.86278800 1.0
O O124 1 0.68727600 0.19804300 0.35983800 1.0
O O125 1 0.68815000 0.21357600 0.86128200 1.0
O O126 1 0.69696800 0.70137200 0.35969800 1.0
O O127 1 0.70489200 0.70943600 0.86320800 1.0
O O128 1 0.42380300 0.05609700 0.24016200 1.0
O O129 1 0.42437200 0.06087700 0.74415300 1.0
O O130 1 0.42491700 0.56906600 0.24861700 1.0
O O131 1 0.43337400 0.57107100 0.75810100 1.0
O O132 1 0.92375700 0.05780800 0.23982400 1.0
O O133 1 0.93621000 0.06162700 0.75104200 1.0
O O134 1 0.92615800 0.57078700 0.24963700 1.0
O O135 1 0.93467600 0.57199600 0.75974600 1.0
O O136 1 0.17291300 0.43353000 0.24056100 1.0
O O137 1 0.18436400 0.44199400 0.75169900 1.0
O O138 1 0.17324800 0.92758100 0.24779800 1.0
O O139 1 0.18379400 0.93605800 0.75994600 1.0
O O140 1 0.67300400 0.43107300 0.23978800 1.0
O O141 1 0.68058900 0.43746900 0.75924200 1.0
O O142 1 0.67677300 0.92845100 0.24012300 1.0
O O143 1 0.68738600 0.94254900 0.75303200 1.0
