Sr7CaFe4(CoO5)4
High-Entropy Materials HEAMP-ID: mp-1076159 · Space group: P1 (#1)
Basic Information
Formula
Sr7CaFe4(CoO5)4
MP-ID
mp-1076159
Elements
5
Sites
144
Density
4.8298
g/cm³
Volume
1,970.06
ų
Cell a
10.8677
Å
Cell b
11.3060
Å
Cell c
17.8404
Å
α Angle
108.32
°
β Angle
107.70
°
γ Angle
90.31
°
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 |
|---|---|---|---|
| 5.51 | 16.0339 | 3.6 | (0,0,1) |
| 11.04 | 8.0170 | 36.0 | (0,0,2) |
| 16.62 | 5.3329 | 1.6 | (0,2,0) |
| 16.63 | 5.3297 | 3.3 | (0,2,-2) |
| 22.64 | 3.9279 | 2.7 | (2,-2,0) |
| 22.76 | 3.9070 | 2.6 | (2,2,-2) |
| 22.89 | 3.8855 | 8.3 | (0,2,2) |
| 22.91 | 3.8818 | 10.6 | (0,2,-4) |
| 25.23 | 3.5295 | 1.0 | (2,-2,-2) |
| 25.26 | 3.5251 | 4.0 | (2,-2,2) |
| 25.36 | 3.5125 | 1.1 | (2,2,-4) |
| 25.36 | 3.5119 | 4.0 | (2,2,0) |
| 31.66 | 2.8265 | 92.1 | (0,4,-2) |
| 31.87 | 2.8077 | 71.9 | (2,-2,-4) |
| 31.92 | 2.8033 | 70.2 | (2,-2,4) |
| 31.98 | 2.7982 | 71.6 | (2,2,-6) |
| 31.99 | 2.7976 | 69.9 | (2,2,2) |
| 32.08 | 2.7904 | 5.8 | (0,2,4) |
| 32.10 | 2.7881 | 4.0 | (0,2,-6) |
| 32.97 | 2.7169 | 100.0 | (4,0,-2) |
| 33.53 | 2.6723 | 3.9 | (0,0,6) |
| 36.17 | 2.4832 | 3.2 | (2,-4,0) |
| 36.19 | 2.4822 | 1.5 | (2,-4,2) |
| 36.34 | 2.4722 | 1.8 | (2,4,-2) |
Energy Properties
Formation Energy/atom
-2.22840
eV/atom
Energy/atom
-7.09578
eV/atom
Energy above Hull
0.0374
eV/atom
Uncorrected Energy
-6.2814
eV/atom
Volume/atom
13.68
ų
c/a Ratio
1.6416
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
134.7758
μB
Mag. Ordering
FM
Mag. Sites
98
Magnetization/Volume
0.068410
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
1.2328
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2494
J/mol·K
Ω Parameter
112.1581
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.645%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0544
smaller = more stable mixing
VEC
4.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.061
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7660
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076159
Reference Citation
The crystal structure and related material properties of Sr7CaFe4(CoO5)4 were obtained from the Materials Project database (MP-ID: mp-1076159, 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_Sr7CaFe4(CoO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86770013
_cell_length_b 11.30600853
_cell_length_c 17.84043013
_cell_angle_alpha 108.32236531
_cell_angle_beta 107.69794147
_cell_angle_gamma 90.30582774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaFe4(CoO5)4
_chemical_formula_sum 'Sr28 Ca4 Fe16 Co16 O80'
_cell_volume 1970.06482114
_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 0.30616500 0.06344000 0.61038100 1.0
Sr Sr1 1 0.30926100 0.56522200 0.60982600 1.0
Sr Sr2 1 0.80866400 0.06452800 0.61013400 1.0
Sr Sr3 1 0.80629400 0.56360000 0.10843300 1.0
Sr Sr4 1 0.80686300 0.56376100 0.61055200 1.0
Sr Sr5 1 0.19810700 0.43413000 0.38849900 1.0
Sr Sr6 1 0.19747400 0.43787200 0.89335100 1.0
Sr Sr7 1 0.19538000 0.93542300 0.38744400 1.0
Sr Sr8 1 0.20108400 0.93618900 0.89294600 1.0
Sr Sr9 1 0.69597300 0.43443100 0.38941000 1.0
Sr Sr10 1 0.69957400 0.43800700 0.89381300 1.0
Sr Sr11 1 0.69680000 0.93573500 0.38847900 1.0
Sr Sr12 1 0.69982200 0.93882400 0.89313000 1.0
Sr Sr13 1 0.05564700 0.29571200 0.10984500 1.0
Sr Sr14 1 0.05541500 0.29498900 0.60999600 1.0
Sr Sr15 1 0.05951400 0.79706600 0.60973200 1.0
Sr Sr16 1 0.55706700 0.29519100 0.10883600 1.0
Sr Sr17 1 0.55893200 0.29812100 0.60963200 1.0
Sr Sr18 1 0.55844900 0.79629800 0.10889600 1.0
Sr Sr19 1 0.55577600 0.79510600 0.60973600 1.0
Sr Sr20 1 0.44693700 0.20261900 0.38589400 1.0
Sr Sr21 1 0.44941800 0.20636200 0.89365900 1.0
Sr Sr22 1 0.44412900 0.70193700 0.38688100 1.0
Sr Sr23 1 0.45024000 0.70749700 0.89303500 1.0
Sr Sr24 1 0.94337900 0.19945900 0.38702800 1.0
Sr Sr25 1 0.94846100 0.20500000 0.89350000 1.0
Sr Sr26 1 0.94774700 0.70481400 0.38808000 1.0
Sr Sr27 1 0.95031100 0.70391900 0.89280200 1.0
Ca Ca28 1 0.30675900 0.06631500 0.10512300 1.0
Ca Ca29 1 0.30172100 0.56529600 0.10575200 1.0
Ca Ca30 1 0.79886500 0.06912700 0.10546800 1.0
Ca Ca31 1 0.05498400 0.78425300 0.10627200 1.0
Fe Fe32 1 0.10367100 0.08540500 0.24451900 1.0
Fe Fe33 1 0.10853100 0.09165400 0.75152500 1.0
Fe Fe34 1 0.10973700 0.59229800 0.24865900 1.0
Fe Fe35 1 0.10861800 0.59126900 0.75013100 1.0
Fe Fe36 1 0.60402900 0.08865400 0.24607300 1.0
Fe Fe37 1 0.60838200 0.09076900 0.74969300 1.0
Fe Fe38 1 0.60389200 0.59032300 0.24761300 1.0
Fe Fe39 1 0.60945800 0.59228700 0.75167000 1.0
Fe Fe40 1 0.35657400 0.40761300 0.24690700 1.0
Fe Fe41 1 0.35768900 0.40954900 0.75057900 1.0
Fe Fe42 1 0.35064400 0.90695600 0.24529000 1.0
Fe Fe43 1 0.35890400 0.90973000 0.75124400 1.0
Fe Fe44 1 0.85797900 0.40689800 0.25037800 1.0
Fe Fe45 1 0.85862000 0.40901800 0.75141100 1.0
Fe Fe46 1 0.85761800 0.91107300 0.24636600 1.0
Fe Fe47 1 0.85867100 0.90808400 0.75069600 1.0
Co Co48 1 0.00927900 0.00527300 0.00991800 1.0
Co Co49 1 0.00458000 0.00002000 0.49944300 1.0
Co Co50 1 0.00727900 0.50128000 0.00402500 1.0
Co Co51 1 0.00449600 0.49917800 0.49897400 1.0
Co Co52 1 0.50873900 0.00315900 0.00438400 1.0
Co Co53 1 0.50426500 0.00121400 0.50019600 1.0
Co Co54 1 0.50610700 0.50235200 0.00325300 1.0
Co Co55 1 0.50446500 0.49987000 0.49897100 1.0
Co Co56 1 0.25768100 0.25284900 0.00432400 1.0
Co Co57 1 0.25486700 0.24933500 0.50030600 1.0
Co Co58 1 0.25907100 0.75278100 0.00765800 1.0
Co Co59 1 0.25402900 0.74943900 0.49838100 1.0
Co Co60 1 0.75604400 0.25122000 0.00261300 1.0
Co Co61 1 0.75374200 0.24942700 0.49945800 1.0
Co Co62 1 0.75906800 0.75304700 0.00458300 1.0
Co Co63 1 0.75428100 0.74954100 0.49970700 1.0
O O64 1 0.11770300 0.11415500 0.49195000 1.0
O O65 1 0.12417700 0.11383400 0.99597400 1.0
O O66 1 0.11900900 0.61467900 0.49264200 1.0
O O67 1 0.12604300 0.62262700 0.99607600 1.0
O O68 1 0.61830500 0.11541000 0.49254600 1.0
O O69 1 0.62768000 0.12328100 0.99422200 1.0
O O70 1 0.61804900 0.61445600 0.49222700 1.0
O O71 1 0.62373900 0.62313400 0.99303400 1.0
O O72 1 0.13691400 0.38022200 0.01327500 1.0
O O73 1 0.13918500 0.36715300 0.50561200 1.0
O O74 1 0.14431000 0.87164900 0.01532100 1.0
O O75 1 0.13605700 0.87335600 0.50653300 1.0
O O76 1 0.63366500 0.37706400 0.00926900 1.0
O O77 1 0.63591200 0.37347400 0.50690500 1.0
O O78 1 0.64095600 0.88303100 0.01190000 1.0
O O79 1 0.63872900 0.86806200 0.50568200 1.0
O O80 1 0.36764800 0.12919000 0.49180400 1.0
O O81 1 0.37477700 0.12166300 0.99542900 1.0
O O82 1 0.37059900 0.62390900 0.49112200 1.0
O O83 1 0.37036100 0.62915400 0.99579800 1.0
O O84 1 0.86985600 0.12337300 0.49131000 1.0
O O85 1 0.87384000 0.12060600 0.99518900 1.0
O O86 1 0.86781300 0.62906100 0.49204300 1.0
O O87 1 0.87930400 0.62458200 0.99583700 1.0
O O88 1 0.38262500 0.38946000 0.01331200 1.0
O O89 1 0.38850000 0.38660500 0.50521000 1.0
O O90 1 0.38594700 0.88697600 0.01427500 1.0
O O91 1 0.38820300 0.88667700 0.50491200 1.0
O O92 1 0.88412700 0.38079600 0.01033900 1.0
O O93 1 0.88806000 0.38560100 0.50545300 1.0
O O94 1 0.89544600 0.88779900 0.01412400 1.0
O O95 1 0.88891600 0.88668300 0.50566200 1.0
O O96 1 0.09305300 0.09458200 0.13911700 1.0
O O97 1 0.08272300 0.09413400 0.64181700 1.0
O O98 1 0.08940900 0.60211100 0.14255600 1.0
O O99 1 0.08178100 0.59245000 0.63982000 1.0
O O100 1 0.59199700 0.09470000 0.14061900 1.0
O O101 1 0.58057900 0.09220200 0.63903700 1.0
O O102 1 0.58514600 0.59677800 0.14121900 1.0
O O103 1 0.58317900 0.59461900 0.64207200 1.0
O O104 1 0.44121800 0.40660900 0.35640500 1.0
O O105 1 0.44004800 0.40588700 0.85857600 1.0
O O106 1 0.43700300 0.90888500 0.35581800 1.0
O O107 1 0.44172900 0.90540900 0.85914500 1.0
O O108 1 0.94183100 0.40571200 0.36036900 1.0
O O109 1 0.94275900 0.40504300 0.85912100 1.0
O O110 1 0.94118200 0.90687000 0.35531200 1.0
O O111 1 0.94298100 0.90267600 0.85815700 1.0
O O112 1 0.33388900 0.28529100 0.14273500 1.0
O O113 1 0.33174000 0.29741700 0.64031000 1.0
O O114 1 0.33374600 0.78443100 0.14160900 1.0
O O115 1 0.33367100 0.79782000 0.64252200 1.0
O O116 1 0.83567200 0.28871800 0.14525900 1.0
O O117 1 0.83307500 0.29687500 0.64252500 1.0
O O118 1 0.84015400 0.79460700 0.14128400 1.0
O O119 1 0.83243200 0.79713600 0.64037500 1.0
O O120 1 0.18894200 0.19691800 0.35420700 1.0
O O121 1 0.19135600 0.20367800 0.85979900 1.0
O O122 1 0.19114100 0.70420900 0.35746000 1.0
O O123 1 0.19205200 0.70356900 0.85820700 1.0
O O124 1 0.68496000 0.20109800 0.35507800 1.0
O O125 1 0.69263200 0.20304700 0.85681300 1.0
O O126 1 0.68688900 0.70219400 0.35731700 1.0
O O127 1 0.69405600 0.70494600 0.85954500 1.0
O O128 1 0.42205300 0.06037400 0.23974900 1.0
O O129 1 0.43157300 0.06588400 0.75094200 1.0
O O130 1 0.42266700 0.56256700 0.24118700 1.0
O O131 1 0.43162100 0.56563400 0.75085300 1.0
O O132 1 0.92317300 0.06666900 0.24089800 1.0
O O133 1 0.93128000 0.06474000 0.75095500 1.0
O O134 1 0.93337900 0.56079700 0.24862000 1.0
O O135 1 0.93157200 0.56486700 0.75053800 1.0
O O136 1 0.18154700 0.43669900 0.24917400 1.0
O O137 1 0.18054300 0.43540900 0.75024500 1.0
O O138 1 0.16991500 0.92568700 0.24127600 1.0
O O139 1 0.18154800 0.93598800 0.75085300 1.0
O O140 1 0.68139800 0.43721000 0.24985400 1.0
O O141 1 0.68148100 0.43631300 0.75105700 1.0
O O142 1 0.68136800 0.93584100 0.24914900 1.0
O O143 1 0.68118000 0.93517300 0.74993600 1.0
