Sr21Fe14O47
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-772462 · Space group: P-1 (#2)
Basic Information
Formula
Sr21Fe14O47
MP-ID
mp-772462
Elements
3
Sites
82
Density
5.3501
g/cm³
Volume
1,047.15
ų
Cell a
8.6233
Å
Cell b
11.7616
Å
Cell c
12.1949
Å
α Angle
108.09
°
β Angle
98.16
°
γ Angle
111.50
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
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 |
|---|---|---|---|
| 8.79 | 10.0597 | 12.4 | (0,1,0) |
| 17.63 | 5.0299 | 13.3 | (0,2,0) |
| 23.48 | 3.7883 | 2.5 | (1,0,-3) |
| 23.49 | 3.7877 | 2.4 | (1,1,-3) |
| 23.49 | 3.7866 | 2.5 | (2,-1,1) |
| 23.49 | 3.7866 | 2.5 | (2,-2,1) |
| 26.58 | 3.3532 | 13.0 | (0,3,0) |
| 26.66 | 3.3441 | 1.2 | (1,-1,-3) |
| 26.67 | 3.3429 | 1.2 | (1,2,-3) |
| 26.67 | 3.3425 | 1.2 | (2,0,1) |
| 26.67 | 3.3425 | 1.2 | (2,-3,1) |
| 32.14 | 2.7850 | 78.0 | (1,-2,-3) |
| 32.15 | 2.7839 | 78.1 | (2,1,1) |
| 32.15 | 2.7839 | 78.0 | (1,3,-3) |
| 32.15 | 2.7839 | 78.0 | (2,-4,1) |
| 32.84 | 2.7274 | 99.6 | (3,-1,-2) |
| 32.85 | 2.7262 | 100.0 | (1,-2,4) |
| 35.70 | 2.5149 | 4.0 | (0,4,0) |
| 39.08 | 2.3051 | 6.1 | (1,-3,-3) |
| 39.09 | 2.3044 | 6.0 | (2,2,1) |
| 39.09 | 2.3043 | 6.1 | (2,-5,1) |
| 39.09 | 2.3042 | 6.1 | (1,4,-3) |
| 42.73 | 2.1162 | 17.9 | (3,-4,-2) |
| 42.74 | 2.1156 | 18.1 | (1,1,4) |
Energy Properties
Formation Energy/atom
-2.43732
eV/atom
Energy/atom
-7.15288
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.2205
eV/atom
Volume/atom
12.77
ų
c/a Ratio
1.4142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
59.4750
μB
Mag. Ordering
FM
Mag. Sites
18
Magnetization/Volume
0.056800
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.573
Element Family
Metalloid-Nonmetal
Solute Fraction
0.427
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9697
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0618
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.564%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0944
smaller = more stable mixing
VEC
4.171
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8826
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.478
Family
O-rich Multi-Component
Matrix Element
O · 0.573
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-772462
Reference Citation
The crystal structure and related material properties of Sr21Fe14O47 were obtained from the Materials Project database (MP-ID: mp-772462, 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
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Raw CIF Data
# generated using pymatgen
data_Sr21Fe14O47
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62324711
_cell_length_b 11.76158922
_cell_length_c 12.19487992
_cell_angle_alpha 108.08715118
_cell_angle_beta 98.16343315
_cell_angle_gamma 111.50161104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr21Fe14O47
_chemical_formula_sum 'Sr21 Fe14 O47'
_cell_volume 1047.15373502
_cell_formula_units_Z 1
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 -0.00000000 0.00000000 -0.00000000 1.0
Sr Sr1 1 0.84838567 0.00010235 0.28908924 1.0
Sr Sr2 1 0.35327277 0.36535838 0.84458559 1.0
Sr Sr3 1 0.64672723 0.63464162 0.15541441 1.0
Sr Sr4 1 0.50705211 0.63771884 0.44197608 1.0
Sr Sr5 1 0.79148762 0.63384310 0.86940260 1.0
Sr Sr6 1 0.49294789 0.36228116 0.55802392 1.0
Sr Sr7 1 0.28951610 0.99981486 0.43444522 1.0
Sr Sr8 1 0.77818361 0.36118694 0.98627010 1.0
Sr Sr9 1 0.56189270 0.99975160 0.85878784 1.0
Sr Sr10 1 0.15161433 -0.00010235 0.71091076 1.0
Sr Sr11 1 0.43810730 0.00024840 0.14121216 1.0
Sr Sr12 1 0.63734816 0.36505826 0.27300885 1.0
Sr Sr13 1 0.07748483 0.63412177 0.29822334 1.0
Sr Sr14 1 0.93423955 0.63517114 0.58363418 1.0
Sr Sr15 1 0.22181639 0.63881306 0.01372990 1.0
Sr Sr16 1 0.06576045 0.36482886 0.41636582 1.0
Sr Sr17 1 0.20851238 0.36615690 0.13059740 1.0
Sr Sr18 1 0.92251517 0.36587823 0.70177666 1.0
Sr Sr19 1 0.71048390 0.00018514 0.56555478 1.0
Sr Sr20 1 0.36265184 0.63494174 0.72699115 1.0
Fe Fe21 1 0.39357770 0.19144606 0.99710083 1.0
Fe Fe22 1 0.26036222 0.20553380 0.28745515 1.0
Fe Fe23 1 0.10914091 0.19140314 0.56878357 1.0
Fe Fe24 1 0.73963778 0.79446620 0.71254485 1.0
Fe Fe25 1 0.17506224 0.80878439 0.85983149 1.0
Fe Fe26 1 0.02428199 0.79423987 0.14113288 1.0
Fe Fe27 1 0.89085909 0.80859686 0.43121643 1.0
Fe Fe28 1 0.68174767 0.19422888 0.42646558 1.0
Fe Fe29 1 0.53966508 0.19234084 0.71154905 1.0
Fe Fe30 1 0.82493776 0.19121561 0.14016851 1.0
Fe Fe31 1 0.97571801 0.20576013 0.85886712 1.0
Fe Fe32 1 0.31825233 0.80577112 0.57353442 1.0
Fe Fe33 1 0.46033492 0.80765916 0.28845095 1.0
Fe Fe34 1 0.60642230 0.80855394 0.00289917 1.0
O O35 1 0.16592723 0.17889784 0.91853296 1.0
O O36 1 0.68718552 0.82105885 0.85872433 1.0
O O37 1 0.50621683 0.61722027 0.93272558 1.0
O O38 1 0.46617422 0.19073406 0.85171524 1.0
O O39 1 0.49378317 0.38277973 0.06727442 1.0
O O40 1 0.36920237 0.39579590 0.35312193 1.0
O O41 1 0.96064220 0.82104731 0.79060403 1.0
O O42 1 0.67942542 0.80879267 0.36163293 1.0
O O43 1 0.28839101 0.99949224 0.92800895 1.0
O O44 1 0.17807313 0.18170758 0.41499208 1.0
O O45 1 -0.00000000 0.00000000 0.50000000 1.0
O O46 1 0.31281448 0.17894115 0.14127567 1.0
O O47 1 0.83407277 0.82110216 0.08146704 1.0
O O48 1 0.63079763 0.60420410 0.64687807 1.0
O O49 1 0.32057458 0.19120733 0.63836707 1.0
O O50 1 0.05820499 0.61780945 0.79231504 1.0
O O51 1 0.10683575 0.81924623 0.01257041 1.0
O O52 1 0.91343237 0.60362166 0.07367726 1.0
O O53 1 0.82192687 0.81829242 0.58500792 1.0
O O54 1 0.60890315 0.19180473 0.06877379 1.0
O O55 1 0.97100291 0.82000099 0.28586686 1.0
O O56 1 0.45153688 0.17975455 0.34673085 1.0
O O57 1 0.78299676 0.61740008 0.36214981 1.0
O O58 1 0.89316425 0.18075377 0.98742959 1.0
O O59 1 0.94179501 0.38219055 0.20768496 1.0
O O60 1 0.60936640 0.19072091 0.56810593 1.0
O O61 1 0.78685254 0.38633676 0.49288940 1.0
O O62 1 0.65400294 0.38253319 0.78100353 1.0
O O63 1 0.42770173 0.00235267 0.64239069 1.0
O O64 1 0.10311587 0.80907126 0.50163521 1.0
O O65 1 0.75175981 0.19048545 0.28429035 1.0
O O66 1 0.57229827 -0.00235267 0.35760931 1.0
O O67 1 0.71160899 0.00050776 0.07199105 1.0
O O68 1 0.24455716 0.82028659 0.21860204 1.0
O O69 1 0.39109685 0.80819527 0.93122621 1.0
O O70 1 0.08656763 0.39637834 0.92632274 1.0
O O71 1 0.39063360 0.80927909 0.43189407 1.0
O O72 1 0.34599706 0.61746681 0.21899647 1.0
O O73 1 0.21314746 0.61366324 0.50711060 1.0
O O74 1 0.03935780 0.17895269 0.20939597 1.0
O O75 1 0.75544284 0.17971341 0.78139796 1.0
O O76 1 0.53382578 0.80926594 0.14828476 1.0
O O77 1 0.24824019 0.80951455 0.71570965 1.0
O O78 1 0.89688413 0.19092874 0.49836479 1.0
O O79 1 0.21700324 0.38259992 0.63785019 1.0
O O80 1 0.02899709 0.17999901 0.71413314 1.0
O O81 1 0.54846312 0.82024445 0.65326915 1.0
