SrCa7Mn7FeO20
High-Entropy Materials HEAMP-ID: mp-1076449 · Space group: P1 (#1)
Basic Information
Formula
SrCa7Mn7FeO20
MP-ID
mp-1076449
Elements
5
Sites
144
Density
4.0158
g/cm³
Volume
1,866.65
ų
Cell a
10.9063
Å
Cell b
11.1363
Å
Cell c
17.2152
Å
α Angle
108.78
°
β Angle
108.34
°
γ Angle
90.11
°
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 |
|---|---|---|---|
| 5.75 | 15.3690 | 5.0 | (0,0,1) |
| 8.44 | 10.4740 | 1.9 | (0,1,0) |
| 11.52 | 7.6845 | 37.8 | (0,0,2) |
| 11.73 | 7.5443 | 1.2 | (0,1,1) |
| 16.93 | 5.2370 | 2.5 | (0,2,0) |
| 16.94 | 5.2333 | 5.6 | (0,2,-2) |
| 22.80 | 3.8996 | 8.2 | (2,-2,0) |
| 22.85 | 3.8923 | 8.1 | (2,2,-2) |
| 23.15 | 3.8423 | 10.1 | (0,0,4) |
| 23.59 | 3.7721 | 6.8 | (0,2,2) |
| 23.61 | 3.7680 | 9.7 | (0,2,-4) |
| 25.61 | 3.4781 | 1.1 | (2,-2,2) |
| 25.62 | 3.4769 | 3.1 | (2,-2,-2) |
| 25.63 | 3.4751 | 1.1 | (2,2,0) |
| 25.68 | 3.4695 | 3.2 | (2,2,-4) |
| 32.15 | 2.7841 | 88.2 | (0,4,-2) |
| 32.71 | 2.7375 | 55.7 | (2,-2,4) |
| 32.72 | 2.7371 | 56.0 | (2,2,2) |
| 32.73 | 2.7363 | 55.1 | (2,-2,-4) |
| 32.78 | 2.7317 | 54.7 | (2,2,-6) |
| 32.85 | 2.7266 | 100.0 | (4,0,-2) |
| 33.28 | 2.6923 | 7.9 | (0,2,4) |
| 33.31 | 2.6898 | 5.2 | (0,2,-6) |
| 35.03 | 2.5615 | 2.2 | (0,0,6) |
Energy Properties
Formation Energy/atom
-2.53202
eV/atom
Energy/atom
-7.73466
eV/atom
Energy above Hull
0.0754
eV/atom
Uncorrected Energy
-6.9660
eV/atom
Volume/atom
12.96
ų
c/a Ratio
1.5785
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
131.6799
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.070540
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
1.1625
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6649
J/mol·K
Ω Parameter
4.7092
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.066%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0876
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.277
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7223
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076449
Reference Citation
The crystal structure and related material properties of SrCa7Mn7FeO20 were obtained from the Materials Project database (MP-ID: mp-1076449, 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_SrCa7Mn7FeO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.90624572
_cell_length_b 11.13631050
_cell_length_c 17.21523419
_cell_angle_alpha 108.77637124
_cell_angle_beta 108.33950683
_cell_angle_gamma 90.10707644
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa7Mn7FeO20
_chemical_formula_sum 'Sr4 Ca28 Mn28 Fe4 O80'
_cell_volume 1866.64548599
_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 0.30771400 0.56126700 0.61000500 1.0
Sr Sr1 1 0.05767300 0.29901500 0.61090600 1.0
Sr Sr2 1 0.55968900 0.29941900 0.61128000 1.0
Sr Sr3 1 0.44735300 0.19993400 0.88846900 1.0
Ca Ca4 1 0.30588600 0.06387500 0.10867900 1.0
Ca Ca5 1 0.30469600 0.05924300 0.60439100 1.0
Ca Ca6 1 0.30632100 0.56452300 0.10873800 1.0
Ca Ca7 1 0.80553200 0.06256300 0.10755400 1.0
Ca Ca8 1 0.80508600 0.06121800 0.60644800 1.0
Ca Ca9 1 0.80729600 0.56392700 0.10890600 1.0
Ca Ca10 1 0.80725700 0.56345600 0.60652200 1.0
Ca Ca11 1 0.19779300 0.43643500 0.39175500 1.0
Ca Ca12 1 0.19819500 0.43798700 0.89446800 1.0
Ca Ca13 1 0.19875200 0.93581500 0.39123900 1.0
Ca Ca14 1 0.19740100 0.93719200 0.89280800 1.0
Ca Ca15 1 0.69955200 0.43657300 0.39251500 1.0
Ca Ca16 1 0.70011200 0.43817700 0.89498100 1.0
Ca Ca17 1 0.69896500 0.93629100 0.39210300 1.0
Ca Ca18 1 0.69973700 0.93697300 0.89327800 1.0
Ca Ca19 1 0.05704800 0.29416300 0.10836100 1.0
Ca Ca20 1 0.05625600 0.79347500 0.10804000 1.0
Ca Ca21 1 0.05583800 0.79578600 0.60687400 1.0
Ca Ca22 1 0.55746500 0.29552100 0.10936300 1.0
Ca Ca23 1 0.55614100 0.79411900 0.10840800 1.0
Ca Ca24 1 0.55643100 0.79575800 0.60667400 1.0
Ca Ca25 1 0.44884300 0.20487400 0.39177000 1.0
Ca Ca26 1 0.44892900 0.70609700 0.39237300 1.0
Ca Ca27 1 0.44915600 0.70718600 0.89435500 1.0
Ca Ca28 1 0.94825400 0.20541900 0.39171100 1.0
Ca Ca29 1 0.94982300 0.20599600 0.89164000 1.0
Ca Ca30 1 0.94893600 0.70544700 0.39205900 1.0
Ca Ca31 1 0.94804400 0.70604100 0.89278800 1.0
Mn Mn32 1 0.00486500 0.99864800 0.49880800 1.0
Mn Mn33 1 0.00377100 0.50018800 0.49783700 1.0
Mn Mn34 1 0.50581100 0.99847300 0.49855500 1.0
Mn Mn35 1 0.50636400 0.50124300 0.00139200 1.0
Mn Mn36 1 0.50503400 0.49953700 0.49766400 1.0
Mn Mn37 1 0.25574500 0.25107800 0.00096900 1.0
Mn Mn38 1 0.25367400 0.24718000 0.49687600 1.0
Mn Mn39 1 0.25582900 0.75074200 0.00049700 1.0
Mn Mn40 1 0.25474700 0.75007000 0.49792000 1.0
Mn Mn41 1 0.75698800 0.25047800 0.00069800 1.0
Mn Mn42 1 0.75449900 0.24884300 0.49828900 1.0
Mn Mn43 1 0.75554400 0.74995400 0.49925000 1.0
Mn Mn44 1 0.11033500 0.09601800 0.24924000 1.0
Mn Mn45 1 0.10772700 0.09319800 0.74913200 1.0
Mn Mn46 1 0.11211800 0.59651600 0.25015700 1.0
Mn Mn47 1 0.10947400 0.60147400 0.75208200 1.0
Mn Mn48 1 0.61099100 0.09715200 0.25040800 1.0
Mn Mn49 1 0.61418200 0.09259300 0.74884900 1.0
Mn Mn50 1 0.61139900 0.59670900 0.25092400 1.0
Mn Mn51 1 0.61644600 0.60210400 0.75238100 1.0
Mn Mn52 1 0.35992800 0.40501100 0.25061100 1.0
Mn Mn53 1 0.36340400 0.40528800 0.75268800 1.0
Mn Mn54 1 0.36080100 0.90303400 0.24991200 1.0
Mn Mn55 1 0.36047600 0.90142700 0.74826700 1.0
Mn Mn56 1 0.85962600 0.40391500 0.24943700 1.0
Mn Mn57 1 0.86441500 0.40287200 0.75143300 1.0
Mn Mn58 1 0.86085400 0.90295100 0.25070500 1.0
Mn Mn59 1 0.86069800 0.90123200 0.74928600 1.0
Fe Fe60 1 0.00571200 0.00022300 0.00001400 1.0
Fe Fe61 1 0.00653900 0.49986900 0.00051600 1.0
Fe Fe62 1 0.50571800 0.00077900 0.00169800 1.0
Fe Fe63 1 0.75599500 0.75020800 0.00133300 1.0
O O64 1 0.12248500 0.11690300 0.48516100 1.0
O O65 1 0.12453500 0.12246000 0.98831000 1.0
O O66 1 0.12097300 0.62154400 0.48552400 1.0
O O67 1 0.12545100 0.62268200 0.98722700 1.0
O O68 1 0.62228700 0.11749300 0.48454000 1.0
O O69 1 0.62923200 0.12106400 0.99062900 1.0
O O70 1 0.62342900 0.62095800 0.48761100 1.0
O O71 1 0.62251600 0.61899600 0.98950800 1.0
O O72 1 0.13905400 0.37867500 0.01428600 1.0
O O73 1 0.13046300 0.37616300 0.50464900 1.0
O O74 1 0.13689700 0.87998500 0.01289400 1.0
O O75 1 0.13478900 0.87896800 0.51050500 1.0
O O76 1 0.64026300 0.37997000 0.01497900 1.0
O O77 1 0.63609700 0.38060300 0.50848200 1.0
O O78 1 0.63418400 0.87913400 0.01321300 1.0
O O79 1 0.63591900 0.87824000 0.51151600 1.0
O O80 1 0.37144000 0.11454200 0.48604800 1.0
O O81 1 0.37082200 0.11900100 0.99109500 1.0
O O82 1 0.37339200 0.61916400 0.48616900 1.0
O O83 1 0.37216100 0.62119600 0.98814200 1.0
O O84 1 0.87166600 0.11487000 0.48575000 1.0
O O85 1 0.87370700 0.11883800 0.98729400 1.0
O O86 1 0.87274200 0.61839700 0.48682600 1.0
O O87 1 0.87245800 0.61590800 0.98683000 1.0
O O88 1 0.38588200 0.38549000 0.01497500 1.0
O O89 1 0.38244200 0.37870100 0.50492500 1.0
O O90 1 0.38423800 0.88131100 0.01351300 1.0
O O91 1 0.38580100 0.88150500 0.51119700 1.0
O O92 1 0.88581800 0.37959700 0.01322600 1.0
O O93 1 0.88088100 0.38329900 0.50885600 1.0
O O94 1 0.88639000 0.88357200 0.01340800 1.0
O O95 1 0.88524300 0.88127800 0.51218200 1.0
O O96 1 0.08118000 0.09510600 0.13406800 1.0
O O97 1 0.07678000 0.08346000 0.63016300 1.0
O O98 1 0.08126800 0.59514000 0.13173100 1.0
O O99 1 0.07359100 0.59100700 0.63207300 1.0
O O100 1 0.57997700 0.09612100 0.13385600 1.0
O O101 1 0.58068700 0.08492800 0.62987500 1.0
O O102 1 0.57874600 0.59496600 0.13318400 1.0
O O103 1 0.57735200 0.59001800 0.63291900 1.0
O O104 1 0.44655500 0.40765000 0.36620300 1.0
O O105 1 0.44917000 0.41198400 0.86941000 1.0
O O106 1 0.44621700 0.90529200 0.36716000 1.0
O O107 1 0.44625400 0.90975700 0.86678100 1.0
O O108 1 0.94376200 0.40671600 0.36525300 1.0
O O109 1 0.95318600 0.40338600 0.86888100 1.0
O O110 1 0.94479000 0.90624700 0.36758600 1.0
O O111 1 0.94756200 0.90587800 0.86632600 1.0
O O112 1 0.32931600 0.29055100 0.13562000 1.0
O O113 1 0.32246400 0.29278500 0.63280300 1.0
O O114 1 0.32855500 0.78847300 0.13172800 1.0
O O115 1 0.32575400 0.79357500 0.63012800 1.0
O O116 1 0.82977700 0.28892700 0.13268600 1.0
O O117 1 0.82146300 0.28729400 0.63014300 1.0
O O118 1 0.83083100 0.78836800 0.13517600 1.0
O O119 1 0.82704700 0.78880500 0.63114400 1.0
O O120 1 0.19437200 0.20765500 0.36474500 1.0
O O121 1 0.19145000 0.21089300 0.86592200 1.0
O O122 1 0.19709100 0.71339800 0.36916200 1.0
O O123 1 0.19712800 0.71570100 0.86984900 1.0
O O124 1 0.69628000 0.21072400 0.36775100 1.0
O O125 1 0.69559200 0.21197900 0.86793300 1.0
O O126 1 0.69703300 0.71241400 0.36931700 1.0
O O127 1 0.69780200 0.71376100 0.86697000 1.0
O O128 1 0.42542900 0.07326300 0.25021100 1.0
O O129 1 0.42522800 0.06451400 0.74191600 1.0
O O130 1 0.42501400 0.57347500 0.25050600 1.0
O O131 1 0.43610100 0.57549700 0.75713500 1.0
O O132 1 0.92653400 0.07375500 0.24980000 1.0
O O133 1 0.92224000 0.07303200 0.74901200 1.0
O O134 1 0.92456600 0.57223300 0.25033100 1.0
O O135 1 0.92575000 0.57582700 0.74987400 1.0
O O136 1 0.17658200 0.42320500 0.25018600 1.0
O O137 1 0.18420700 0.43669900 0.75779300 1.0
O O138 1 0.17385000 0.92683500 0.24965000 1.0
O O139 1 0.17542900 0.92442900 0.75070000 1.0
O O140 1 0.67463800 0.42471900 0.25031300 1.0
O O141 1 0.68350200 0.43907600 0.75890400 1.0
O O142 1 0.67710700 0.92583900 0.25005400 1.0
O O143 1 0.67725100 0.92135900 0.75030800 1.0
