Sr6Ca2Mn5Fe3O20
High-Entropy Materials HEAMP-ID: mp-1076182 · Space group: P1 (#1)
Basic Information
Formula
Sr6Ca2Mn5Fe3O20
MP-ID
mp-1076182
Elements
5
Sites
144
Density
4.5758
g/cm³
Volume
1,985.88
ų
Cell a
11.1078
Å
Cell b
11.1892
Å
Cell c
17.8248
Å
α Angle
108.24
°
β Angle
108.30
°
γ Angle
89.99
°
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 |
|---|---|---|---|
| 5.53 | 15.9782 | 12.9 | (0,0,1) |
| 11.07 | 7.9891 | 40.2 | (0,0,2) |
| 11.23 | 7.8825 | 1.2 | (1,-1,0) |
| 16.65 | 5.3261 | 1.1 | (0,0,3) |
| 16.78 | 5.2820 | 2.5 | (0,2,0) |
| 16.80 | 5.2785 | 5.0 | (0,2,-2) |
| 22.56 | 3.9417 | 2.2 | (2,2,-2) |
| 22.56 | 3.9413 | 2.2 | (2,-2,0) |
| 23.04 | 3.8596 | 4.6 | (0,2,2) |
| 23.07 | 3.8555 | 6.4 | (0,2,-4) |
| 23.23 | 3.8289 | 1.1 | (2,-2,-1) |
| 23.24 | 3.8280 | 1.1 | (2,2,-3) |
| 23.25 | 3.8260 | 1.2 | (2,2,-1) |
| 23.26 | 3.8243 | 1.2 | (2,-2,1) |
| 25.17 | 3.5382 | 1.1 | (2,-2,-2) |
| 25.18 | 3.5364 | 1.1 | (2,2,-4) |
| 25.20 | 3.5334 | 3.9 | (2,2,0) |
| 25.22 | 3.5309 | 3.8 | (2,-2,2) |
| 27.92 | 3.1956 | 1.5 | (0,0,5) |
| 28.18 | 3.1668 | 1.1 | (2,2,1) |
| 28.20 | 3.1642 | 1.2 | (2,-2,3) |
| 31.86 | 2.8092 | 66.5 | (2,-2,-4) |
| 31.88 | 2.8072 | 66.1 | (2,2,-6) |
| 31.91 | 2.8042 | 65.0 | (2,2,2) |
Energy Properties
Formation Energy/atom
-2.46378
eV/atom
Energy/atom
-7.58447
eV/atom
Energy above Hull
0.0539
eV/atom
Uncorrected Energy
-6.7831
eV/atom
Volume/atom
13.79
ų
c/a Ratio
1.6047
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
139.2570
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.070120
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
1.2670
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5339
J/mol·K
Ω Parameter
12.2134
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.516%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0858
smaller = more stable mixing
VEC
4.306
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.543
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7872
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076182
Reference Citation
The crystal structure and related material properties of Sr6Ca2Mn5Fe3O20 were obtained from the Materials Project database (MP-ID: mp-1076182, 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_Sr6Ca2Mn5Fe3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10778978
_cell_length_b 11.18915078
_cell_length_c 17.82484229
_cell_angle_alpha 108.23582104
_cell_angle_beta 108.29714733
_cell_angle_gamma 89.99357078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Mn5Fe3O20
_chemical_formula_sum 'Sr24 Ca8 Mn20 Fe12 O80'
_cell_volume 1985.88069404
_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 0.30807600 0.05932700 0.60967400 1.0
Sr Sr1 1 0.30790000 0.55805600 0.60985100 1.0
Sr Sr2 1 0.80835500 0.05881800 0.60992800 1.0
Sr Sr3 1 0.81054800 0.55830700 0.61053500 1.0
Sr Sr4 1 0.19637300 0.43983200 0.38854300 1.0
Sr Sr5 1 0.19934200 0.44235100 0.89358500 1.0
Sr Sr6 1 0.19663900 0.94143500 0.38841400 1.0
Sr Sr7 1 0.69859700 0.44123000 0.38880700 1.0
Sr Sr8 1 0.70108800 0.44297700 0.89313600 1.0
Sr Sr9 1 0.69904900 0.94087300 0.38968800 1.0
Sr Sr10 1 0.70006300 0.94124700 0.89251800 1.0
Sr Sr11 1 0.05833400 0.29941300 0.11017200 1.0
Sr Sr12 1 0.06080300 0.30191600 0.61041300 1.0
Sr Sr13 1 0.05885300 0.80065100 0.61095900 1.0
Sr Sr14 1 0.55738500 0.30083900 0.60869400 1.0
Sr Sr15 1 0.55655200 0.79939600 0.10959700 1.0
Sr Sr16 1 0.55791900 0.80087000 0.60873100 1.0
Sr Sr17 1 0.44769600 0.19742000 0.38768500 1.0
Sr Sr18 1 0.45081600 0.20030400 0.89286300 1.0
Sr Sr19 1 0.44710600 0.69782100 0.38829600 1.0
Sr Sr20 1 0.45046200 0.70156200 0.89382700 1.0
Sr Sr21 1 0.94828700 0.19694200 0.38653800 1.0
Sr Sr22 1 0.94856300 0.20016300 0.89251700 1.0
Sr Sr23 1 0.94716400 0.69647300 0.38696300 1.0
Ca Ca24 1 0.30437500 0.06133500 0.10411900 1.0
Ca Ca25 1 0.30490000 0.56280800 0.10552500 1.0
Ca Ca26 1 0.80400200 0.06116800 0.10327200 1.0
Ca Ca27 1 0.80465000 0.56210000 0.10444600 1.0
Ca Ca28 1 0.20270600 0.93850900 0.89774600 1.0
Ca Ca29 1 0.05688500 0.79162900 0.10338300 1.0
Ca Ca30 1 0.55656700 0.29260900 0.10507700 1.0
Ca Ca31 1 0.95337200 0.70824000 0.89777300 1.0
Mn Mn32 1 0.00368300 0.00004300 0.49979000 1.0
Mn Mn33 1 0.00283700 0.49949600 0.49902900 1.0
Mn Mn34 1 0.25666300 0.25060300 0.00308200 1.0
Mn Mn35 1 0.25235000 0.24929900 0.49890700 1.0
Mn Mn36 1 0.10496000 0.08904000 0.24230300 1.0
Mn Mn37 1 0.11375100 0.09412900 0.75545600 1.0
Mn Mn38 1 0.10913600 0.59853900 0.24645700 1.0
Mn Mn39 1 0.11089800 0.60452200 0.75614800 1.0
Mn Mn40 1 0.60787700 0.09803100 0.24672900 1.0
Mn Mn41 1 0.61363200 0.09690800 0.75137200 1.0
Mn Mn42 1 0.60708900 0.59147100 0.24566500 1.0
Mn Mn43 1 0.61506400 0.59850500 0.75159000 1.0
Mn Mn44 1 0.36293000 0.40257500 0.24672900 1.0
Mn Mn45 1 0.36288100 0.40628500 0.75449700 1.0
Mn Mn46 1 0.35401000 0.90090200 0.24491000 1.0
Mn Mn47 1 0.35988800 0.90359400 0.75303500 1.0
Mn Mn48 1 0.85414400 0.40063800 0.24293800 1.0
Mn Mn49 1 0.86374700 0.40730400 0.75302500 1.0
Mn Mn50 1 0.86010900 0.90108600 0.24474900 1.0
Mn Mn51 1 0.86676000 0.89843800 0.75203300 1.0
Fe Fe52 1 0.00697900 0.00036100 0.00244900 1.0
Fe Fe53 1 0.00622100 0.50245200 0.00304800 1.0
Fe Fe54 1 0.50535500 0.00212200 0.00281700 1.0
Fe Fe55 1 0.50258300 0.00037300 0.49943100 1.0
Fe Fe56 1 0.50660400 0.50090500 0.00485900 1.0
Fe Fe57 1 0.50285900 0.49903600 0.49838400 1.0
Fe Fe58 1 0.25460700 0.75162600 0.00206000 1.0
Fe Fe59 1 0.25113300 0.74964300 0.49926200 1.0
Fe Fe60 1 0.75611400 0.25218000 0.00418100 1.0
Fe Fe61 1 0.75410500 0.25014000 0.49925600 1.0
Fe Fe62 1 0.75803700 0.75191500 0.00388200 1.0
Fe Fe63 1 0.75396200 0.74933700 0.49983700 1.0
O O64 1 0.12483700 0.12310900 0.49463400 1.0
O O65 1 0.13014200 0.11998600 0.99194000 1.0
O O66 1 0.12322400 0.62179200 0.49538800 1.0
O O67 1 0.12237600 0.62468900 0.99252500 1.0
O O68 1 0.62577300 0.12378300 0.49529200 1.0
O O69 1 0.62499200 0.12497200 0.99712200 1.0
O O70 1 0.62579300 0.62356800 0.49536300 1.0
O O71 1 0.62810600 0.62271600 0.99619200 1.0
O O72 1 0.13742800 0.37955200 0.01037800 1.0
O O73 1 0.12982900 0.37634700 0.50390100 1.0
O O74 1 0.13388300 0.87882700 0.01005300 1.0
O O75 1 0.12759500 0.87777100 0.50403600 1.0
O O76 1 0.63416000 0.37972100 0.01358800 1.0
O O77 1 0.63080000 0.37644200 0.50465700 1.0
O O78 1 0.63587900 0.88129100 0.01039700 1.0
O O79 1 0.62932300 0.87607100 0.50269500 1.0
O O80 1 0.37373200 0.12398900 0.49490400 1.0
O O81 1 0.37337200 0.12197400 0.99510200 1.0
O O82 1 0.37367500 0.62135000 0.49489800 1.0
O O83 1 0.37481300 0.62014400 0.99700000 1.0
O O84 1 0.87731200 0.12150400 0.49584100 1.0
O O85 1 0.87625900 0.11962500 0.99444500 1.0
O O86 1 0.87644300 0.62118300 0.49516700 1.0
O O87 1 0.87938200 0.62421800 0.99390400 1.0
O O88 1 0.38452500 0.37972900 0.01437700 1.0
O O89 1 0.37762900 0.37503100 0.50262100 1.0
O O90 1 0.38037700 0.88603500 0.01037500 1.0
O O91 1 0.37807400 0.87782700 0.50309000 1.0
O O92 1 0.88213800 0.38534600 0.01109700 1.0
O O93 1 0.88094800 0.37744100 0.50245800 1.0
O O94 1 0.88683000 0.88085100 0.01199600 1.0
O O95 1 0.88031300 0.87849400 0.50326400 1.0
O O96 1 0.08496700 0.08637400 0.13259800 1.0
O O97 1 0.08084700 0.08288700 0.64307600 1.0
O O98 1 0.08328500 0.59194900 0.13411800 1.0
O O99 1 0.07271500 0.58437600 0.64213300 1.0
O O100 1 0.58002900 0.09176100 0.13540700 1.0
O O101 1 0.57447900 0.08114300 0.63547100 1.0
O O102 1 0.58062100 0.58769800 0.13531000 1.0
O O103 1 0.57420600 0.58093000 0.63615100 1.0
O O104 1 0.44159900 0.41961300 0.36414100 1.0
O O105 1 0.44108700 0.41757300 0.86884200 1.0
O O106 1 0.43396800 0.92291900 0.36135000 1.0
O O107 1 0.44204000 0.91796900 0.86738600 1.0
O O108 1 0.93264800 0.41849700 0.35675300 1.0
O O109 1 0.94027500 0.41298200 0.86551100 1.0
O O110 1 0.93776200 0.91911500 0.35812500 1.0
O O111 1 0.94599200 0.90883600 0.86670400 1.0
O O112 1 0.32637800 0.28800600 0.13333000 1.0
O O113 1 0.32620800 0.30709700 0.64181500 1.0
O O114 1 0.32499400 0.79087000 0.13471200 1.0
O O115 1 0.31950000 0.80536200 0.63654900 1.0
O O116 1 0.82730100 0.28739600 0.13322400 1.0
O O117 1 0.82999500 0.30969600 0.63749700 1.0
O O118 1 0.83028000 0.78914700 0.13427000 1.0
O O119 1 0.82580800 0.80374400 0.63510100 1.0
O O120 1 0.18103500 0.18683400 0.35590300 1.0
O O121 1 0.19307000 0.20358600 0.86856600 1.0
O O122 1 0.18164100 0.69469700 0.36356600 1.0
O O123 1 0.19477700 0.70894700 0.86938700 1.0
O O124 1 0.68467800 0.19339900 0.36297000 1.0
O O125 1 0.68932800 0.19868700 0.86631400 1.0
O O126 1 0.68647000 0.69004000 0.36183700 1.0
O O127 1 0.69559500 0.69862100 0.86551800 1.0
O O128 1 0.43144400 0.06149700 0.23928700 1.0
O O129 1 0.43957100 0.06254600 0.75146700 1.0
O O130 1 0.43034200 0.56837600 0.24027900 1.0
O O131 1 0.44470500 0.56680900 0.75312000 1.0
O O132 1 0.92997400 0.06493400 0.23795300 1.0
O O133 1 0.93977800 0.06494100 0.75217400 1.0
O O134 1 0.92829100 0.56161000 0.23822800 1.0
O O135 1 0.94005500 0.57824600 0.76065200 1.0
O O136 1 0.18888600 0.44032600 0.24846300 1.0
O O137 1 0.19182300 0.44244900 0.75368600 1.0
O O138 1 0.17856000 0.92200200 0.23995700 1.0
O O139 1 0.18811300 0.93113400 0.76026900 1.0
O O140 1 0.67707100 0.42277600 0.24048200 1.0
O O141 1 0.69140800 0.43433700 0.75088100 1.0
O O142 1 0.69062700 0.93788200 0.24793400 1.0
O O143 1 0.69341800 0.93588300 0.75164500 1.0
