Sr4Ca4Fe3(CoO4)5
High-Entropy Materials HEAMP-ID: mp-1076502 · Space group: P1 (#1)
Basic Information
Formula
Sr4Ca4Fe3(CoO4)5
MP-ID
mp-1076502
Elements
5
Sites
144
Density
4.5289
g/cm³
Volume
1,896.29
ų
Cell a
10.7752
Å
Cell b
11.2308
Å
Cell c
17.5120
Å
α Angle
108.80
°
β Angle
108.06
°
γ Angle
89.81
°
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 |
|---|---|---|---|
| 5.64 | 15.6701 | 13.4 | (0,0,1) |
| 8.36 | 10.5705 | 2.9 | (0,1,0) |
| 11.29 | 7.8350 | 32.3 | (0,0,2) |
| 11.40 | 7.7622 | 1.4 | (1,-1,0) |
| 11.57 | 7.6514 | 2.5 | (0,1,-2) |
| 12.68 | 6.9786 | 1.1 | (1,1,-2) |
| 16.20 | 5.4719 | 1.4 | (0,1,2) |
| 16.77 | 5.2872 | 3.3 | (0,2,-2) |
| 16.77 | 5.2852 | 3.3 | (0,2,0) |
| 16.97 | 5.2234 | 1.8 | (0,0,3) |
| 20.17 | 4.4017 | 1.1 | (2,-1,-2) |
| 22.70 | 3.9175 | 2.0 | (0,0,4) |
| 22.84 | 3.8942 | 1.1 | (2,2,-2) |
| 22.91 | 3.8811 | 1.1 | (2,-2,0) |
| 23.25 | 3.8257 | 10.3 | (0,2,-4) |
| 23.26 | 3.8234 | 10.5 | (0,2,2) |
| 23.53 | 3.7806 | 1.7 | (2,2,-3) |
| 23.55 | 3.7780 | 1.6 | (2,2,-1) |
| 23.61 | 3.7678 | 1.5 | (2,-2,-1) |
| 23.62 | 3.7667 | 1.6 | (2,-2,1) |
| 25.53 | 3.4893 | 1.4 | (2,2,-4) |
| 25.56 | 3.4852 | 2.9 | (2,2,0) |
| 25.61 | 3.4787 | 1.4 | (2,-2,-2) |
| 25.62 | 3.4769 | 3.1 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-2.21742
eV/atom
Energy/atom
-7.07377
eV/atom
Energy above Hull
0.0479
eV/atom
Uncorrected Energy
-6.2766
eV/atom
Volume/atom
13.17
ų
c/a Ratio
1.6252
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
126.0029
μB
Mag. Ordering
FM
Mag. Sites
85
Magnetization/Volume
0.066450
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
730.9334
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.385%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0473
smaller = more stable mixing
VEC
4.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.010
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-1076502
Reference Citation
The crystal structure and related material properties of Sr4Ca4Fe3(CoO4)5 were obtained from the Materials Project database (MP-ID: mp-1076502, 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_Sr4Ca4Fe3(CoO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77518294
_cell_length_b 11.23083706
_cell_length_c 17.51196689
_cell_angle_alpha 108.79796450
_cell_angle_beta 108.06282539
_cell_angle_gamma 89.80630576
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Ca4Fe3(CoO4)5
_chemical_formula_sum 'Sr16 Ca16 Fe12 Co20 O80'
_cell_volume 1896.29056761
_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 0.30708300 0.56179600 0.61109300 1.0
Sr Sr1 1 0.80785300 0.06764800 0.60874300 1.0
Sr Sr2 1 0.80617000 0.56404100 0.61166200 1.0
Sr Sr3 1 0.18931200 0.43242500 0.38319100 1.0
Sr Sr4 1 0.19789600 0.43857700 0.89607800 1.0
Sr Sr5 1 0.69438300 0.43483300 0.38243400 1.0
Sr Sr6 1 0.69477000 0.93384000 0.38496800 1.0
Sr Sr7 1 0.70323600 0.93930700 0.89521900 1.0
Sr Sr8 1 0.06000500 0.29367300 0.61014400 1.0
Sr Sr9 1 0.05633400 0.79752300 0.61033400 1.0
Sr Sr10 1 0.56180100 0.29947400 0.61053900 1.0
Sr Sr11 1 0.55375700 0.79770300 0.60967400 1.0
Sr Sr12 1 0.44778700 0.19990300 0.38530200 1.0
Sr Sr13 1 0.45095600 0.20414400 0.89401800 1.0
Sr Sr14 1 0.94657800 0.19927800 0.38444600 1.0
Sr Sr15 1 0.95025400 0.20510800 0.89545300 1.0
Ca Ca16 1 0.30783400 0.06972000 0.10509800 1.0
Ca Ca17 1 0.30705100 0.06555300 0.60612200 1.0
Ca Ca18 1 0.30210800 0.56590600 0.10897400 1.0
Ca Ca19 1 0.80718500 0.07087200 0.10675700 1.0
Ca Ca20 1 0.80400500 0.56304000 0.10993200 1.0
Ca Ca21 1 0.19723500 0.92722900 0.38749100 1.0
Ca Ca22 1 0.20258600 0.93599500 0.89826400 1.0
Ca Ca23 1 0.69615800 0.43517500 0.89907000 1.0
Ca Ca24 1 0.05432900 0.29147800 0.10711700 1.0
Ca Ca25 1 0.05169200 0.78944300 0.10820400 1.0
Ca Ca26 1 0.55244900 0.29236400 0.10615200 1.0
Ca Ca27 1 0.55315100 0.78646500 0.10491600 1.0
Ca Ca28 1 0.44073800 0.71032000 0.38718900 1.0
Ca Ca29 1 0.44671700 0.71505900 0.89694100 1.0
Ca Ca30 1 0.94011600 0.70217100 0.38740500 1.0
Ca Ca31 1 0.94958100 0.71521700 0.89858400 1.0
Fe Fe32 1 0.11367500 0.08985900 0.75476000 1.0
Fe Fe33 1 0.10934700 0.59730900 0.75564000 1.0
Fe Fe34 1 0.60388300 0.08377700 0.24200900 1.0
Fe Fe35 1 0.60517200 0.09505500 0.75059800 1.0
Fe Fe36 1 0.60968400 0.59394800 0.75796600 1.0
Fe Fe37 1 0.35308100 0.41364500 0.24502700 1.0
Fe Fe38 1 0.36206900 0.41186200 0.75516800 1.0
Fe Fe39 1 0.34843800 0.90411500 0.24465100 1.0
Fe Fe40 1 0.35651500 0.90753700 0.75227300 1.0
Fe Fe41 1 0.85823100 0.41706700 0.75907400 1.0
Fe Fe42 1 0.85854000 0.90192000 0.24325600 1.0
Fe Fe43 1 0.86159900 0.90842400 0.75243700 1.0
Co Co44 1 0.01201300 0.00184100 0.00552900 1.0
Co Co45 1 0.00336500 0.99468700 0.49319700 1.0
Co Co46 1 0.00454100 0.50124000 0.00274400 1.0
Co Co47 1 0.00179400 0.49926000 0.49901400 1.0
Co Co48 1 0.51187300 0.00354600 0.00645400 1.0
Co Co49 1 0.50277000 0.99915300 0.49689200 1.0
Co Co50 1 0.50644400 0.50148500 0.00302900 1.0
Co Co51 1 0.50062000 0.49487500 0.49067500 1.0
Co Co52 1 0.25900500 0.25244300 0.00525400 1.0
Co Co53 1 0.25548100 0.24565100 0.49701900 1.0
Co Co54 1 0.25875300 0.75315900 0.00563500 1.0
Co Co55 1 0.25037800 0.74710800 0.49517400 1.0
Co Co56 1 0.75896400 0.25520800 0.00640700 1.0
Co Co57 1 0.75409200 0.24892800 0.49426100 1.0
Co Co58 1 0.75833400 0.74923400 0.00309000 1.0
Co Co59 1 0.74981700 0.74905600 0.49714100 1.0
Co Co60 1 0.10755000 0.08855000 0.24512100 1.0
Co Co61 1 0.10311500 0.59596800 0.24615700 1.0
Co Co62 1 0.60622200 0.59398900 0.24517400 1.0
Co Co63 1 0.85474800 0.40832700 0.24490700 1.0
O O64 1 0.12681200 0.10511800 0.48959600 1.0
O O65 1 0.13019600 0.11640500 0.99415300 1.0
O O66 1 0.11255400 0.61474100 0.48647100 1.0
O O67 1 0.12011200 0.62607900 0.99402900 1.0
O O68 1 0.62639100 0.12234900 0.48873200 1.0
O O69 1 0.63010500 0.12383100 0.99666800 1.0
O O70 1 0.61094500 0.61898300 0.48789400 1.0
O O71 1 0.62017200 0.61927400 0.98886300 1.0
O O72 1 0.13769800 0.38253400 0.02041300 1.0
O O73 1 0.13176000 0.37417400 0.50575300 1.0
O O74 1 0.14352700 0.87593000 0.01364000 1.0
O O75 1 0.13347600 0.86370100 0.50082500 1.0
O O76 1 0.63854000 0.38364900 0.01787800 1.0
O O77 1 0.63583500 0.37609000 0.50559600 1.0
O O78 1 0.64353800 0.87369500 0.01540800 1.0
O O79 1 0.62476900 0.87673400 0.50168800 1.0
O O80 1 0.37645900 0.11291100 0.48908500 1.0
O O81 1 0.37557500 0.11657900 0.99237900 1.0
O O82 1 0.36343000 0.62680800 0.48663400 1.0
O O83 1 0.37337100 0.62830300 0.99341400 1.0
O O84 1 0.87552600 0.12292900 0.48959100 1.0
O O85 1 0.88131600 0.12332000 0.99826400 1.0
O O86 1 0.86969800 0.62140600 0.48736700 1.0
O O87 1 0.86994100 0.62252500 0.99015700 1.0
O O88 1 0.38762400 0.38983100 0.01728600 1.0
O O89 1 0.38533300 0.38556600 0.50274600 1.0
O O90 1 0.39374800 0.88577600 0.01711800 1.0
O O91 1 0.37797000 0.88306400 0.50742900 1.0
O O92 1 0.88405300 0.38886800 0.01567000 1.0
O O93 1 0.88389700 0.38195600 0.50363600 1.0
O O94 1 0.89561100 0.88584700 0.01854200 1.0
O O95 1 0.88629300 0.88195300 0.50219100 1.0
O O96 1 0.09718700 0.10379700 0.14392400 1.0
O O97 1 0.09628200 0.08850900 0.64351400 1.0
O O98 1 0.08285300 0.60485700 0.14168700 1.0
O O99 1 0.07747900 0.59409700 0.64191800 1.0
O O100 1 0.59292600 0.10708000 0.13991800 1.0
O O101 1 0.58381900 0.09475800 0.63977800 1.0
O O102 1 0.58623600 0.60468300 0.14085600 1.0
O O103 1 0.58226400 0.59491700 0.64624000 1.0
O O104 1 0.43620300 0.40456700 0.35530600 1.0
O O105 1 0.44868500 0.40392700 0.86389400 1.0
O O106 1 0.43615100 0.89846900 0.35504500 1.0
O O107 1 0.45035200 0.89893000 0.86080700 1.0
O O108 1 0.93206400 0.40316500 0.35215300 1.0
O O109 1 0.94653300 0.40455600 0.86601000 1.0
O O110 1 0.94510500 0.89673000 0.35494500 1.0
O O111 1 0.95095300 0.89858200 0.86137600 1.0
O O112 1 0.34198800 0.28899600 0.14014400 1.0
O O113 1 0.33717800 0.29354900 0.64456800 1.0
O O114 1 0.33549900 0.78205300 0.13892000 1.0
O O115 1 0.32549800 0.79277300 0.64116200 1.0
O O116 1 0.84423100 0.29360500 0.14220400 1.0
O O117 1 0.83792400 0.30479500 0.64860400 1.0
O O118 1 0.84070600 0.77797200 0.13738600 1.0
O O119 1 0.82939400 0.79761600 0.64002300 1.0
O O120 1 0.18567900 0.19618500 0.35314800 1.0
O O121 1 0.19407300 0.20759100 0.86489200 1.0
O O122 1 0.19418000 0.70432100 0.35365800 1.0
O O123 1 0.20513500 0.71534500 0.86318400 1.0
O O124 1 0.68799300 0.19838300 0.35265200 1.0
O O125 1 0.68811000 0.21217100 0.86138200 1.0
O O126 1 0.69324100 0.69625800 0.35381100 1.0
O O127 1 0.70696900 0.71093600 0.86523800 1.0
O O128 1 0.42237400 0.05690700 0.23872100 1.0
O O129 1 0.42326000 0.06286500 0.74482300 1.0
O O130 1 0.42422700 0.57303200 0.24776900 1.0
O O131 1 0.43108000 0.57485300 0.76075200 1.0
O O132 1 0.92324900 0.05757600 0.23835300 1.0
O O133 1 0.93353500 0.06503100 0.75146600 1.0
O O134 1 0.92445600 0.57123200 0.24889800 1.0
O O135 1 0.93307500 0.57704300 0.76265400 1.0
O O136 1 0.17172600 0.43319300 0.23959400 1.0
O O137 1 0.18267900 0.43931500 0.75372900 1.0
O O138 1 0.16994000 0.92487800 0.24652100 1.0
O O139 1 0.18154300 0.93259000 0.76103000 1.0
O O140 1 0.67168600 0.43134200 0.23787200 1.0
O O141 1 0.67862400 0.43559800 0.76141500 1.0
O O142 1 0.67606900 0.92490600 0.23844100 1.0
O O143 1 0.68408200 0.94103500 0.75325400 1.0
