Sr5Ca3Fe7CoO20
High-Entropy Materials HEAMP-ID: mp-1076516 · Space group: P1 (#1)
Basic Information
Formula
Sr5Ca3Fe7CoO20
MP-ID
mp-1076516
Elements
5
Sites
144
Density
4.5355
g/cm³
Volume
1,945.06
ų
Cell a
11.0261
Å
Cell b
11.4121
Å
Cell c
17.3820
Å
α Angle
109.09
°
β Angle
108.64
°
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 |
|---|---|---|---|
| 5.72 | 15.4578 | 18.1 | (0,0,1) |
| 11.16 | 7.9296 | 1.4 | (1,-1,0) |
| 11.45 | 7.7289 | 31.8 | (0,0,2) |
| 16.55 | 5.3552 | 2.3 | (0,2,0) |
| 16.57 | 5.3507 | 3.9 | (0,2,-2) |
| 17.21 | 5.1526 | 2.3 | (0,0,3) |
| 23.14 | 3.8431 | 2.0 | (2,-2,-1) |
| 23.15 | 3.8414 | 2.0 | (2,2,-3) |
| 23.17 | 3.8394 | 2.0 | (2,2,-1) |
| 23.18 | 3.8379 | 2.0 | (2,-2,1) |
| 23.25 | 3.8266 | 9.1 | (0,2,2) |
| 23.28 | 3.8217 | 11.9 | (0,2,-4) |
| 25.22 | 3.5318 | 1.1 | (2,-2,-2) |
| 25.26 | 3.5261 | 4.3 | (2,2,0) |
| 25.28 | 3.5237 | 4.3 | (2,-2,2) |
| 28.36 | 3.1466 | 2.1 | (2,-2,-3) |
| 28.39 | 3.1438 | 2.0 | (2,2,-5) |
| 28.42 | 3.1406 | 3.0 | (2,2,1) |
| 28.44 | 3.1379 | 2.9 | (2,-2,3) |
| 28.88 | 3.0916 | 2.7 | (0,0,5) |
| 31.35 | 2.8530 | 87.0 | (0,4,-2) |
| 32.30 | 2.7713 | 65.5 | (2,-2,-4) |
| 32.33 | 2.7688 | 66.1 | (2,2,-6) |
| 32.37 | 2.7659 | 63.2 | (2,2,2) |
Energy Properties
Formation Energy/atom
-2.34719
eV/atom
Energy/atom
-7.34335
eV/atom
Energy above Hull
0.0273
eV/atom
Uncorrected Energy
-6.4775
eV/atom
Volume/atom
13.51
ų
c/a Ratio
1.5765
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
145.7025
μB
Mag. Ordering
FM
Mag. Sites
78
Magnetization/Volume
0.074910
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
5.8298
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.455%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0530
smaller = more stable mixing
VEC
4.472
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.172
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-1076516
Reference Citation
The crystal structure and related material properties of Sr5Ca3Fe7CoO20 were obtained from the Materials Project database (MP-ID: mp-1076516, 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_Sr5Ca3Fe7CoO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02607325
_cell_length_b 11.41206734
_cell_length_c 17.38203775
_cell_angle_alpha 109.09420016
_cell_angle_beta 108.63772028
_cell_angle_gamma 90.00159361
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Fe7CoO20
_chemical_formula_sum 'Sr20 Ca12 Fe28 Co4 O80'
_cell_volume 1945.06196723
_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 0.30649800 0.06395800 0.60914700 1.0
Sr Sr1 1 0.30512600 0.56272100 0.61004300 1.0
Sr Sr2 1 0.80649900 0.06596500 0.61080600 1.0
Sr Sr3 1 0.80884600 0.56322300 0.61212700 1.0
Sr Sr4 1 0.19295800 0.43430300 0.38495900 1.0
Sr Sr5 1 0.19555200 0.44008400 0.89544600 1.0
Sr Sr6 1 0.69323000 0.43432600 0.38541600 1.0
Sr Sr7 1 0.69334600 0.93302000 0.38587700 1.0
Sr Sr8 1 0.70274600 0.93620300 0.89632800 1.0
Sr Sr9 1 0.05747200 0.29652300 0.61132400 1.0
Sr Sr10 1 0.05674600 0.79782800 0.61137600 1.0
Sr Sr11 1 0.55709000 0.29735400 0.61144300 1.0
Sr Sr12 1 0.55770400 0.79661800 0.61118100 1.0
Sr Sr13 1 0.44286600 0.20297700 0.38522300 1.0
Sr Sr14 1 0.45083200 0.20576400 0.89463900 1.0
Sr Sr15 1 0.44296000 0.70153300 0.38499200 1.0
Sr Sr16 1 0.45201100 0.70930000 0.89521500 1.0
Sr Sr17 1 0.94317900 0.20229900 0.38492300 1.0
Sr Sr18 1 0.94822300 0.20819200 0.89530900 1.0
Sr Sr19 1 0.94370800 0.70206400 0.38471700 1.0
Ca Ca20 1 0.29959300 0.06427500 0.10366100 1.0
Ca Ca21 1 0.29301100 0.56766900 0.10364000 1.0
Ca Ca22 1 0.80259500 0.06301200 0.10376200 1.0
Ca Ca23 1 0.80611500 0.56937300 0.10254700 1.0
Ca Ca24 1 0.19413800 0.92973900 0.38939200 1.0
Ca Ca25 1 0.19936000 0.93813900 0.90018100 1.0
Ca Ca26 1 0.70713300 0.43781100 0.89983700 1.0
Ca Ca27 1 0.05091600 0.28432400 0.10471200 1.0
Ca Ca28 1 0.04628600 0.78799900 0.10476100 1.0
Ca Ca29 1 0.54892100 0.28188300 0.10487800 1.0
Ca Ca30 1 0.55470000 0.78936700 0.10437000 1.0
Ca Ca31 1 0.94585900 0.71644000 0.90100800 1.0
Fe Fe32 1 0.00194100 0.99810000 0.49556700 1.0
Fe Fe33 1 0.00124600 0.49926100 0.49748400 1.0
Fe Fe34 1 0.50109300 0.99858700 0.49636100 1.0
Fe Fe35 1 0.51012000 0.50294100 0.00607500 1.0
Fe Fe36 1 0.50334400 0.49993800 0.49944900 1.0
Fe Fe37 1 0.25574100 0.25221800 0.00507800 1.0
Fe Fe38 1 0.25113000 0.24720500 0.49574200 1.0
Fe Fe39 1 0.25512100 0.75478200 0.00486500 1.0
Fe Fe40 1 0.25291200 0.74960700 0.49944400 1.0
Fe Fe41 1 0.76108000 0.25390900 0.00769200 1.0
Fe Fe42 1 0.75107500 0.24850800 0.49602900 1.0
Fe Fe43 1 0.75247800 0.74867600 0.49828400 1.0
Fe Fe44 1 0.10214300 0.08287600 0.24294400 1.0
Fe Fe45 1 0.11190600 0.09036000 0.75510900 1.0
Fe Fe46 1 0.10027300 0.58735200 0.24040300 1.0
Fe Fe47 1 0.10816200 0.59876800 0.75626700 1.0
Fe Fe48 1 0.60206200 0.08453000 0.24429900 1.0
Fe Fe49 1 0.60984800 0.09479400 0.75347600 1.0
Fe Fe50 1 0.60170400 0.58576800 0.24163700 1.0
Fe Fe51 1 0.61297800 0.58983400 0.75386000 1.0
Fe Fe52 1 0.35171600 0.40780900 0.24241200 1.0
Fe Fe53 1 0.36165100 0.41145100 0.75374200 1.0
Fe Fe54 1 0.34952900 0.90686100 0.24494400 1.0
Fe Fe55 1 0.35781800 0.90926700 0.75316300 1.0
Fe Fe56 1 0.85137800 0.40693500 0.24219300 1.0
Fe Fe57 1 0.85960600 0.41764400 0.75945900 1.0
Fe Fe58 1 0.85533700 0.90673400 0.24408800 1.0
Fe Fe59 1 0.86403800 0.90982700 0.75570400 1.0
Co Co60 1 0.00997400 0.00187400 0.00450500 1.0
Co Co61 1 0.00684000 0.50326800 0.00338900 1.0
Co Co62 1 0.50938800 0.00121100 0.00595300 1.0
Co Co63 1 0.75988300 0.75084400 0.00281700 1.0
O O64 1 0.12292300 0.11784500 0.48683000 1.0
O O65 1 0.12649900 0.11920900 0.99180700 1.0
O O66 1 0.12175100 0.62153200 0.48903000 1.0
O O67 1 0.12102500 0.62589800 0.99153000 1.0
O O68 1 0.62287000 0.12221000 0.49123300 1.0
O O69 1 0.62810900 0.12418400 0.99605600 1.0
O O70 1 0.62292700 0.62199400 0.49078200 1.0
O O71 1 0.62896400 0.61578600 0.99057300 1.0
O O72 1 0.13602600 0.38250500 0.01813300 1.0
O O73 1 0.12999000 0.37635300 0.50570600 1.0
O O74 1 0.13745900 0.88438800 0.01477100 1.0
O O75 1 0.13128200 0.87700100 0.50367000 1.0
O O76 1 0.63879900 0.38009900 0.01815600 1.0
O O77 1 0.63073500 0.37674000 0.50606600 1.0
O O78 1 0.63741100 0.88155900 0.01811400 1.0
O O79 1 0.63124800 0.87732600 0.50732200 1.0
O O80 1 0.36805200 0.11435200 0.48557900 1.0
O O81 1 0.37489900 0.11504500 0.99177200 1.0
O O82 1 0.37185700 0.61949000 0.48985800 1.0
O O83 1 0.37676400 0.62140600 0.99467800 1.0
O O84 1 0.87413400 0.11994100 0.49192300 1.0
O O85 1 0.88003000 0.11985000 0.99404500 1.0
O O86 1 0.87271900 0.61944500 0.49002400 1.0
O O87 1 0.87753800 0.61453500 0.98738800 1.0
O O88 1 0.38763900 0.38596000 0.01842000 1.0
O O89 1 0.38005300 0.37824600 0.50558900 1.0
O O90 1 0.38928300 0.88693600 0.01832700 1.0
O O91 1 0.37858700 0.87869600 0.50394800 1.0
O O92 1 0.88756500 0.38873200 0.01671000 1.0
O O93 1 0.88092600 0.37922500 0.50641600 1.0
O O94 1 0.89556900 0.88821700 0.01897200 1.0
O O95 1 0.88134500 0.87945800 0.50612800 1.0
O O96 1 0.09106000 0.09900400 0.13670700 1.0
O O97 1 0.08616400 0.09269000 0.64224000 1.0
O O98 1 0.08420900 0.60194100 0.13347300 1.0
O O99 1 0.07756500 0.59561600 0.64140100 1.0
O O100 1 0.59942400 0.11265600 0.14595900 1.0
O O101 1 0.57891300 0.09520400 0.63971100 1.0
O O102 1 0.59655400 0.61080900 0.14028100 1.0
O O103 1 0.58270800 0.59059500 0.63940900 1.0
O O104 1 0.43701900 0.40834100 0.35618300 1.0
O O105 1 0.44857700 0.40309800 0.86323900 1.0
O O106 1 0.44151100 0.90583200 0.35742600 1.0
O O107 1 0.45182900 0.89795900 0.85817000 1.0
O O108 1 0.93538700 0.40765400 0.35659300 1.0
O O109 1 0.94553800 0.40758400 0.86899000 1.0
O O110 1 0.94162800 0.90845000 0.35861700 1.0
O O111 1 0.94996600 0.90400800 0.86733500 1.0
O O112 1 0.33998800 0.28004000 0.13956000 1.0
O O113 1 0.32982200 0.29564000 0.63991100 1.0
O O114 1 0.33589500 0.78335600 0.13990900 1.0
O O115 1 0.32607100 0.79553500 0.63818300 1.0
O O116 1 0.84895700 0.28115800 0.14093300 1.0
O O117 1 0.83468900 0.30262400 0.64660400 1.0
O O118 1 0.85134300 0.78147500 0.14410000 1.0
O O119 1 0.83369500 0.79488500 0.64233400 1.0
O O120 1 0.18612200 0.20352700 0.35418300 1.0
O O121 1 0.19439800 0.21202400 0.86435600 1.0
O O122 1 0.18534800 0.70635900 0.35243600 1.0
O O123 1 0.19865900 0.71958700 0.86424000 1.0
O O124 1 0.68691100 0.19959800 0.35874900 1.0
O O125 1 0.69361200 0.21574500 0.86328600 1.0
O O126 1 0.68608600 0.69896000 0.35625400 1.0
O O127 1 0.70578600 0.71053700 0.85840600 1.0
O O128 1 0.42278400 0.05659800 0.23891200 1.0
O O129 1 0.43585500 0.06065400 0.75180400 1.0
O O130 1 0.42330100 0.55847800 0.23675800 1.0
O O131 1 0.43809100 0.56261900 0.75266400 1.0
O O132 1 0.92517100 0.05891100 0.23895900 1.0
O O133 1 0.93737800 0.06126200 0.75311300 1.0
O O134 1 0.92463700 0.55784100 0.23820800 1.0
O O135 1 0.93656800 0.57320900 0.76307900 1.0
O O136 1 0.17462100 0.43277800 0.23822000 1.0
O O137 1 0.18782700 0.44676100 0.75430300 1.0
O O138 1 0.17402900 0.92896700 0.24728600 1.0
O O139 1 0.18624500 0.93901300 0.76133500 1.0
O O140 1 0.67367500 0.42977400 0.23744900 1.0
O O141 1 0.68419500 0.43654900 0.76005400 1.0
O O142 1 0.67683600 0.92930900 0.23954800 1.0
O O143 1 0.69063900 0.94459900 0.75390200 1.0
