Sr5Ca3Fe4(CoO5)4
High-Entropy Materials HEAMP-ID: mp-1076428 · Space group: P1 (#1)
Basic Information
Formula
Sr5Ca3Fe4(CoO5)4
MP-ID
mp-1076428
Elements
5
Sites
144
Density
4.6214
g/cm³
Volume
1,922.24
ų
Cell a
10.7978
Å
Cell b
11.2472
Å
Cell c
17.6420
Å
α Angle
108.50
°
β Angle
107.87
°
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 |
|---|---|---|---|
| 5.58 | 15.8281 | 24.6 | (0,0,1) |
| 11.18 | 7.9141 | 35.3 | (0,0,2) |
| 11.35 | 7.7953 | 1.4 | (1,-1,0) |
| 16.72 | 5.3010 | 1.9 | (0,2,0) |
| 16.74 | 5.2971 | 4.0 | (0,2,-2) |
| 16.80 | 5.2760 | 1.8 | (0,0,3) |
| 23.10 | 3.8499 | 9.1 | (0,2,2) |
| 23.13 | 3.8455 | 11.6 | (0,2,-4) |
| 23.50 | 3.7862 | 2.0 | (2,-2,-1) |
| 23.52 | 3.7830 | 2.0 | (2,-2,1) |
| 23.54 | 3.7792 | 1.9 | (2,2,-3) |
| 23.54 | 3.7788 | 2.1 | (2,2,-1) |
| 25.49 | 3.4941 | 4.4 | (2,-2,2) |
| 25.51 | 3.4919 | 4.3 | (2,2,0) |
| 28.19 | 3.1656 | 2.7 | (0,0,5) |
| 28.45 | 3.1377 | 1.8 | (2,-2,-3) |
| 28.50 | 3.1323 | 2.3 | (2,-2,3) |
| 28.50 | 3.1321 | 1.8 | (2,2,-5) |
| 28.50 | 3.1315 | 2.3 | (2,2,1) |
| 31.83 | 2.8118 | 90.0 | (0,4,-2) |
| 32.21 | 2.7793 | 69.7 | (2,-2,-4) |
| 32.26 | 2.7749 | 69.8 | (2,2,-6) |
| 32.27 | 2.7743 | 67.1 | (2,2,2) |
| 32.27 | 2.7743 | 67.5 | (2,-2,4) |
Energy Properties
Formation Energy/atom
-2.24015
eV/atom
Energy/atom
-7.12492
eV/atom
Energy above Hull
0.0467
eV/atom
Uncorrected Energy
-6.3106
eV/atom
Volume/atom
13.35
ų
c/a Ratio
1.6339
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
129.9412
μB
Mag. Ordering
FM
Mag. Sites
78
Magnetization/Volume
0.067600
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
25.6092
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.469%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0503
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.281
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-1076428
Reference Citation
The crystal structure and related material properties of Sr5Ca3Fe4(CoO5)4 were obtained from the Materials Project database (MP-ID: mp-1076428, 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_Sr5Ca3Fe4(CoO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79782755
_cell_length_b 11.24718116
_cell_length_c 17.64203847
_cell_angle_alpha 108.49630448
_cell_angle_beta 107.86563437
_cell_angle_gamma 90.09006086
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Fe4(CoO5)4
_chemical_formula_sum 'Sr20 Ca12 Fe16 Co16 O80'
_cell_volume 1922.24200172
_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 0.30592600 0.06114800 0.60903600 1.0
Sr Sr1 1 0.31000100 0.56202500 0.60927200 1.0
Sr Sr2 1 0.80801100 0.06842800 0.61001800 1.0
Sr Sr3 1 0.80885600 0.56253700 0.61014400 1.0
Sr Sr4 1 0.19911700 0.43442300 0.38632800 1.0
Sr Sr5 1 0.19814900 0.44002800 0.89411800 1.0
Sr Sr6 1 0.69742600 0.43594100 0.38829700 1.0
Sr Sr7 1 0.69478400 0.93781700 0.38648500 1.0
Sr Sr8 1 0.70074700 0.93579600 0.89408200 1.0
Sr Sr9 1 0.05584300 0.29599200 0.61068600 1.0
Sr Sr10 1 0.05834400 0.79732100 0.61035300 1.0
Sr Sr11 1 0.55961200 0.29899800 0.61063100 1.0
Sr Sr12 1 0.55819300 0.79283900 0.61025500 1.0
Sr Sr13 1 0.44875400 0.20363600 0.38710100 1.0
Sr Sr14 1 0.45124700 0.20802100 0.89315400 1.0
Sr Sr15 1 0.44578800 0.69979000 0.38606100 1.0
Sr Sr16 1 0.44677200 0.70668600 0.89407800 1.0
Sr Sr17 1 0.94226900 0.20259700 0.38676600 1.0
Sr Sr18 1 0.95114700 0.20545900 0.89364800 1.0
Sr Sr19 1 0.94607600 0.70295900 0.38596200 1.0
Ca Ca20 1 0.30365000 0.06672100 0.10571200 1.0
Ca Ca21 1 0.29912800 0.57078700 0.10575400 1.0
Ca Ca22 1 0.80523900 0.06532800 0.10605800 1.0
Ca Ca23 1 0.80246000 0.56902600 0.10530900 1.0
Ca Ca24 1 0.19433000 0.92789300 0.38952600 1.0
Ca Ca25 1 0.19869600 0.93319000 0.89619800 1.0
Ca Ca26 1 0.69924100 0.43355700 0.89580000 1.0
Ca Ca27 1 0.05738000 0.28624200 0.10733000 1.0
Ca Ca28 1 0.05179400 0.78821700 0.10624300 1.0
Ca Ca29 1 0.55334100 0.28836000 0.10619500 1.0
Ca Ca30 1 0.54861100 0.79039900 0.10653000 1.0
Ca Ca31 1 0.94968600 0.71073200 0.89665800 1.0
Fe Fe32 1 0.10430100 0.08556400 0.24731800 1.0
Fe Fe33 1 0.11137200 0.09081900 0.75463300 1.0
Fe Fe34 1 0.10207200 0.58867900 0.24219900 1.0
Fe Fe35 1 0.10664000 0.59613700 0.75309800 1.0
Fe Fe36 1 0.60126700 0.08598300 0.24153700 1.0
Fe Fe37 1 0.60869200 0.09370500 0.75064500 1.0
Fe Fe38 1 0.60345700 0.58793400 0.24380300 1.0
Fe Fe39 1 0.61260400 0.59140400 0.75576700 1.0
Fe Fe40 1 0.35331800 0.40586200 0.24205200 1.0
Fe Fe41 1 0.36025000 0.40952200 0.75132900 1.0
Fe Fe42 1 0.35069100 0.90765200 0.24741100 1.0
Fe Fe43 1 0.35810600 0.90989200 0.75508000 1.0
Fe Fe44 1 0.85394400 0.40757200 0.24431600 1.0
Fe Fe45 1 0.85800200 0.41543700 0.75807300 1.0
Fe Fe46 1 0.85375700 0.90564600 0.24264800 1.0
Fe Fe47 1 0.86183800 0.90721500 0.75177500 1.0
Co Co48 1 0.01146400 0.00086400 0.00607600 1.0
Co Co49 1 0.00236500 0.99847700 0.49630000 1.0
Co Co50 1 0.00687400 0.50214100 0.00404500 1.0
Co Co51 1 0.00502100 0.49948900 0.49870200 1.0
Co Co52 1 0.50832000 0.00175700 0.00575700 1.0
Co Co53 1 0.50520200 0.99944700 0.49861400 1.0
Co Co54 1 0.50949200 0.50500500 0.00756000 1.0
Co Co55 1 0.50533800 0.49891500 0.49837200 1.0
Co Co56 1 0.26095100 0.25139700 0.00565000 1.0
Co Co57 1 0.25339300 0.24857800 0.49647500 1.0
Co Co58 1 0.25695400 0.75437500 0.00634100 1.0
Co Co59 1 0.25451600 0.74805200 0.49903100 1.0
Co Co60 1 0.76069200 0.25708900 0.00956200 1.0
Co Co61 1 0.75340100 0.25173300 0.49891600 1.0
Co Co62 1 0.75677500 0.75095100 0.00294900 1.0
Co Co63 1 0.75389300 0.74964500 0.49947100 1.0
O O64 1 0.11817100 0.11006900 0.48855400 1.0
O O65 1 0.13016000 0.11558400 0.99171400 1.0
O O66 1 0.13104100 0.62732200 0.49186100 1.0
O O67 1 0.12247000 0.63062300 0.99121100 1.0
O O68 1 0.62309100 0.12545700 0.49052200 1.0
O O69 1 0.63704800 0.13420700 0.99661300 1.0
O O70 1 0.62267400 0.62016300 0.49103600 1.0
O O71 1 0.62345200 0.61632400 0.99333700 1.0
O O72 1 0.13742200 0.38351500 0.01859400 1.0
O O73 1 0.13489800 0.36954400 0.50447200 1.0
O O74 1 0.13218600 0.88349000 0.01365500 1.0
O O75 1 0.13086900 0.87609100 0.50418900 1.0
O O76 1 0.64123800 0.38482000 0.01917800 1.0
O O77 1 0.63345000 0.37721700 0.50698000 1.0
O O78 1 0.63729300 0.88380600 0.01641500 1.0
O O79 1 0.62723500 0.88104400 0.50551600 1.0
O O80 1 0.36790700 0.11364300 0.48881500 1.0
O O81 1 0.37925100 0.11760100 0.99338100 1.0
O O82 1 0.37491700 0.61748400 0.48978000 1.0
O O83 1 0.37400900 0.62374700 0.99558200 1.0
O O84 1 0.87159900 0.12252600 0.49081200 1.0
O O85 1 0.88600400 0.11523200 0.99585800 1.0
O O86 1 0.87652500 0.62248800 0.49082000 1.0
O O87 1 0.87323800 0.61326800 0.98941000 1.0
O O88 1 0.39293400 0.39073700 0.01558300 1.0
O O89 1 0.38573700 0.37936200 0.50657100 1.0
O O90 1 0.38410300 0.88390000 0.01904000 1.0
O O91 1 0.37337700 0.87071500 0.50371000 1.0
O O92 1 0.88159600 0.37622400 0.01455500 1.0
O O93 1 0.88213200 0.37739900 0.50709700 1.0
O O94 1 0.89000800 0.88348300 0.01658300 1.0
O O95 1 0.88501300 0.88679300 0.50448300 1.0
O O96 1 0.09518500 0.10372000 0.14258000 1.0
O O97 1 0.08592900 0.09368300 0.64480100 1.0
O O98 1 0.08668400 0.60468600 0.13719700 1.0
O O99 1 0.08139700 0.59444800 0.64257000 1.0
O O100 1 0.59150800 0.10427900 0.13799200 1.0
O O101 1 0.57872100 0.09286500 0.63901000 1.0
O O102 1 0.59223200 0.60815800 0.14064200 1.0
O O103 1 0.58848100 0.59494500 0.64685100 1.0
O O104 1 0.43593700 0.40464100 0.35155900 1.0
O O105 1 0.44938800 0.40616600 0.86005100 1.0
O O106 1 0.43757200 0.90915500 0.35826900 1.0
O O107 1 0.44749300 0.90776800 0.86401700 1.0
O O108 1 0.93910500 0.40834000 0.35446300 1.0
O O109 1 0.94442700 0.40537800 0.86563300 1.0
O O110 1 0.94167500 0.90650000 0.35326700 1.0
O O111 1 0.94829700 0.89575200 0.86009600 1.0
O O112 1 0.34251300 0.28278400 0.13944900 1.0
O O113 1 0.33062000 0.29642400 0.64024100 1.0
O O114 1 0.33803700 0.78610200 0.14439000 1.0
O O115 1 0.33193100 0.79848300 0.64459200 1.0
O O116 1 0.84512600 0.28339800 0.14109600 1.0
O O117 1 0.83562500 0.30408100 0.64935000 1.0
O O118 1 0.84081900 0.78403100 0.13889400 1.0
O O119 1 0.83281900 0.79829400 0.64103000 1.0
O O120 1 0.18827600 0.19956200 0.35740300 1.0
O O121 1 0.19490800 0.20950200 0.86161100 1.0
O O122 1 0.18523400 0.70415100 0.35144000 1.0
O O123 1 0.19396600 0.71538900 0.85883900 1.0
O O124 1 0.68504900 0.19722100 0.35001000 1.0
O O125 1 0.69179200 0.21386400 0.85748100 1.0
O O126 1 0.68666800 0.69851800 0.35401700 1.0
O O127 1 0.70011200 0.70774900 0.86345800 1.0
O O128 1 0.42051300 0.05991300 0.23926200 1.0
O O129 1 0.43169300 0.06368300 0.75216300 1.0
O O130 1 0.42112000 0.56144600 0.23778400 1.0
O O131 1 0.43259500 0.56639200 0.75202500 1.0
O O132 1 0.92142000 0.06231200 0.23933500 1.0
O O133 1 0.93225600 0.06451700 0.75239200 1.0
O O134 1 0.92159600 0.56223100 0.23859700 1.0
O O135 1 0.93068800 0.57386600 0.76061700 1.0
O O136 1 0.17183300 0.42991000 0.23881400 1.0
O O137 1 0.18298000 0.44080300 0.75304900 1.0
O O138 1 0.16955500 0.92617800 0.24688500 1.0
O O139 1 0.18182000 0.93506700 0.76013300 1.0
O O140 1 0.67244500 0.42833700 0.23955100 1.0
O O141 1 0.67986100 0.43418800 0.76011900 1.0
O O142 1 0.67239300 0.92786800 0.23893600 1.0
O O143 1 0.68507500 0.93953900 0.75282400 1.0
