Sr7CaMnFe7O20
High-Entropy Materials HEAMP-ID: mp-1076487 · Space group: P1 (#1)
Basic Information
Formula
Sr7CaMnFe7O20
MP-ID
mp-1076487
Elements
5
Sites
144
Density
4.6893
g/cm³
Volume
2,010.33
ų
Cell a
11.1693
Å
Cell b
11.4656
Å
Cell c
17.6271
Å
α Angle
108.93
°
β Angle
108.60
°
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 |
|---|---|---|---|
| 5.63 | 15.6980 | 3.6 | (0,0,1) |
| 11.27 | 7.8490 | 34.1 | (0,0,2) |
| 16.46 | 5.3868 | 1.8 | (0,2,0) |
| 16.47 | 5.3831 | 3.7 | (0,2,-2) |
| 22.22 | 4.0006 | 3.0 | (2,2,-2) |
| 22.22 | 3.9999 | 3.1 | (2,-2,0) |
| 23.00 | 3.8668 | 7.5 | (0,2,2) |
| 23.02 | 3.8628 | 9.7 | (0,2,-4) |
| 24.96 | 3.5673 | 1.5 | (2,-2,-2) |
| 24.97 | 3.5657 | 1.4 | (2,2,-4) |
| 24.99 | 3.5630 | 4.1 | (2,2,0) |
| 25.01 | 3.5604 | 4.0 | (2,-2,2) |
| 31.20 | 2.8664 | 88.7 | (0,4,-2) |
| 31.91 | 2.8047 | 66.8 | (2,-2,-4) |
| 31.93 | 2.8029 | 66.8 | (2,2,-6) |
| 31.96 | 2.8003 | 65.2 | (2,2,2) |
| 31.99 | 2.7980 | 64.8 | (2,-2,4) |
| 32.05 | 2.7923 | 100.0 | (4,0,-2) |
| 32.50 | 2.7549 | 5.3 | (0,2,4) |
| 32.53 | 2.7525 | 3.7 | (0,2,-6) |
| 34.27 | 2.6163 | 4.6 | (0,0,6) |
| 35.66 | 2.5177 | 2.6 | (2,-4,0) |
| 35.67 | 2.5173 | 1.6 | (2,4,-4) |
| 35.67 | 2.5172 | 2.0 | (2,4,-2) |
Energy Properties
Formation Energy/atom
-2.38754
eV/atom
Energy/atom
-7.42265
eV/atom
Energy above Hull
0.0200
eV/atom
Uncorrected Energy
-6.5560
eV/atom
Volume/atom
13.96
ų
c/a Ratio
1.5782
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
155.6860
μB
Mag. Ordering
FM
Mag. Sites
66
Magnetization/Volume
0.077440
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
14.1943
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0641
smaller = more stable mixing
VEC
4.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.449
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-1076487
Reference Citation
The crystal structure and related material properties of Sr7CaMnFe7O20 were obtained from the Materials Project database (MP-ID: mp-1076487, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sr7CaMnFe7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.16928569
_cell_length_b 11.46560165
_cell_length_c 17.62707434
_cell_angle_alpha 108.92569492
_cell_angle_beta 108.59999492
_cell_angle_gamma 89.99000790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaMnFe7O20
_chemical_formula_sum 'Sr28 Ca4 Mn4 Fe28 O80'
_cell_volume 2010.33035896
_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 0.30620100 0.06144800 0.60903100 1.0
Sr Sr1 1 0.30669500 0.55940700 0.60795700 1.0
Sr Sr2 1 0.80675000 0.06405200 0.60904200 1.0
Sr Sr3 1 0.80559600 0.56498300 0.10931800 1.0
Sr Sr4 1 0.80727700 0.56168500 0.60817400 1.0
Sr Sr5 1 0.19579600 0.43427400 0.38966600 1.0
Sr Sr6 1 0.19799800 0.43876200 0.89154600 1.0
Sr Sr7 1 0.19628300 0.93665400 0.38873700 1.0
Sr Sr8 1 0.19823400 0.93754300 0.89407900 1.0
Sr Sr9 1 0.69618500 0.43546200 0.39044600 1.0
Sr Sr10 1 0.69918400 0.44046700 0.89154600 1.0
Sr Sr11 1 0.69621000 0.93645600 0.39033200 1.0
Sr Sr12 1 0.70019800 0.93822100 0.89393000 1.0
Sr Sr13 1 0.05623100 0.29494200 0.11007100 1.0
Sr Sr14 1 0.05748700 0.29775500 0.60964400 1.0
Sr Sr15 1 0.05559300 0.79450100 0.60744300 1.0
Sr Sr16 1 0.55664100 0.29486200 0.10988900 1.0
Sr Sr17 1 0.55771700 0.29913500 0.60946500 1.0
Sr Sr18 1 0.55538700 0.79487400 0.10999100 1.0
Sr Sr19 1 0.55585700 0.79546200 0.60708900 1.0
Sr Sr20 1 0.44541500 0.20318000 0.38795700 1.0
Sr Sr21 1 0.44668100 0.20270100 0.89180800 1.0
Sr Sr22 1 0.44502800 0.70374500 0.38795900 1.0
Sr Sr23 1 0.44889000 0.70231800 0.89322300 1.0
Sr Sr24 1 0.94602300 0.20276000 0.38864400 1.0
Sr Sr25 1 0.94877800 0.20550800 0.89244700 1.0
Sr Sr26 1 0.94607900 0.70427900 0.38940500 1.0
Sr Sr27 1 0.95037300 0.70487000 0.89351200 1.0
Ca Ca28 1 0.30215100 0.06608900 0.10555300 1.0
Ca Ca29 1 0.30409000 0.56685200 0.10501300 1.0
Ca Ca30 1 0.80171000 0.06632400 0.10550500 1.0
Ca Ca31 1 0.05445600 0.78792000 0.10587900 1.0
Mn Mn32 1 0.11182800 0.59695900 0.75114200 1.0
Mn Mn33 1 0.61170100 0.60041500 0.75097300 1.0
Mn Mn34 1 0.36337100 0.40567800 0.75086500 1.0
Mn Mn35 1 0.36040800 0.90216700 0.75068500 1.0
Fe Fe36 1 0.00831700 0.00245900 0.00690900 1.0
Fe Fe37 1 0.00398300 0.99985500 0.49886100 1.0
Fe Fe38 1 0.00723100 0.50225400 0.00372400 1.0
Fe Fe39 1 0.00365400 0.49883000 0.49941100 1.0
Fe Fe40 1 0.50571700 0.00221900 0.00394700 1.0
Fe Fe41 1 0.50364700 0.00077900 0.49961600 1.0
Fe Fe42 1 0.50452400 0.50058000 0.00131000 1.0
Fe Fe43 1 0.50367300 0.49969300 0.49975500 1.0
Fe Fe44 1 0.25684400 0.25214200 0.00451800 1.0
Fe Fe45 1 0.25453100 0.24974500 0.50076800 1.0
Fe Fe46 1 0.25601200 0.75190900 0.00447300 1.0
Fe Fe47 1 0.25318300 0.74997000 0.49893900 1.0
Fe Fe48 1 0.75532100 0.25050300 0.00144500 1.0
Fe Fe49 1 0.75402000 0.24980400 0.49983300 1.0
Fe Fe50 1 0.75692400 0.75230400 0.00383600 1.0
Fe Fe51 1 0.75327600 0.74957300 0.49915800 1.0
Fe Fe52 1 0.10300800 0.08502700 0.24513400 1.0
Fe Fe53 1 0.10954100 0.08674000 0.75094500 1.0
Fe Fe54 1 0.10901500 0.59208200 0.24903800 1.0
Fe Fe55 1 0.60375100 0.08866000 0.24724400 1.0
Fe Fe56 1 0.61023900 0.08973400 0.75064100 1.0
Fe Fe57 1 0.60372500 0.58959500 0.24799800 1.0
Fe Fe58 1 0.35646100 0.40902300 0.24726600 1.0
Fe Fe59 1 0.35117900 0.90785600 0.24536300 1.0
Fe Fe60 1 0.85736900 0.40740500 0.24921400 1.0
Fe Fe61 1 0.86142500 0.41292400 0.75089800 1.0
Fe Fe62 1 0.85692700 0.91225300 0.24735200 1.0
Fe Fe63 1 0.85906100 0.90801700 0.75085600 1.0
O O64 1 0.12355500 0.12100900 0.49066500 1.0
O O65 1 0.12622200 0.12161600 0.99273800 1.0
O O66 1 0.12328000 0.62146100 0.49098800 1.0
O O67 1 0.12674900 0.62392000 0.99630500 1.0
O O68 1 0.62387400 0.12195000 0.49119100 1.0
O O69 1 0.62675700 0.12210600 0.99304200 1.0
O O70 1 0.62350800 0.62254800 0.49169100 1.0
O O71 1 0.62576000 0.62427900 0.99406800 1.0
O O72 1 0.13747300 0.38236300 0.01364800 1.0
O O73 1 0.13129500 0.37616800 0.50565800 1.0
O O74 1 0.13673700 0.88098200 0.01640600 1.0
O O75 1 0.13129300 0.87799400 0.50668100 1.0
O O76 1 0.63288900 0.37703200 0.00902300 1.0
O O77 1 0.63212000 0.37683300 0.50716000 1.0
O O78 1 0.63654000 0.88255600 0.01191700 1.0
O O79 1 0.63190200 0.87809700 0.50776400 1.0
O O80 1 0.37411500 0.11958300 0.49137300 1.0
O O81 1 0.37522800 0.12113800 0.99470400 1.0
O O82 1 0.37327200 0.62014200 0.49096900 1.0
O O83 1 0.37483400 0.62031900 0.99518400 1.0
O O84 1 0.87388700 0.11911700 0.49103000 1.0
O O85 1 0.87465100 0.11871700 0.99366100 1.0
O O86 1 0.87313900 0.61927700 0.49015400 1.0
O O87 1 0.87853000 0.62227000 0.99461000 1.0
O O88 1 0.38295500 0.38429400 0.01356300 1.0
O O89 1 0.38049700 0.37811400 0.50435600 1.0
O O90 1 0.38262900 0.88476000 0.01320600 1.0
O O91 1 0.38267400 0.88056300 0.50726200 1.0
O O92 1 0.88438600 0.38140800 0.01050500 1.0
O O93 1 0.88103700 0.37817500 0.50610600 1.0
O O94 1 0.88666800 0.88376900 0.01478400 1.0
O O95 1 0.88224200 0.88008400 0.50757600 1.0
O O96 1 0.08904900 0.09859400 0.13909500 1.0
O O97 1 0.08377400 0.09491400 0.64109600 1.0
O O98 1 0.08549300 0.60357500 0.14098800 1.0
O O99 1 0.07485100 0.58499900 0.63499500 1.0
O O100 1 0.58910100 0.09604200 0.13942000 1.0
O O101 1 0.58232600 0.09664700 0.64032400 1.0
O O102 1 0.58587400 0.59645300 0.14013900 1.0
O O103 1 0.57347500 0.58635000 0.63466300 1.0
O O104 1 0.44230900 0.40641400 0.35802600 1.0
O O105 1 0.44174800 0.41387000 0.86697100 1.0
O O106 1 0.43805700 0.90717900 0.35738700 1.0
O O107 1 0.43877100 0.91311600 0.86573400 1.0
O O108 1 0.94091800 0.40363900 0.35935200 1.0
O O109 1 0.94565700 0.40592200 0.86167500 1.0
O O110 1 0.94157200 0.90662100 0.35802000 1.0
O O111 1 0.94225600 0.90283800 0.86094000 1.0
O O112 1 0.33188600 0.28360300 0.14109000 1.0
O O113 1 0.32659300 0.29850300 0.63428000 1.0
O O114 1 0.33434000 0.78327100 0.14102800 1.0
O O115 1 0.32411700 0.79927000 0.63589300 1.0
O O116 1 0.83191200 0.28647300 0.14077500 1.0
O O117 1 0.83381600 0.29543400 0.63974700 1.0
O O118 1 0.83638000 0.79237300 0.14044300 1.0
O O119 1 0.83129800 0.79398100 0.63996600 1.0
O O120 1 0.18866700 0.19915700 0.35583600 1.0
O O121 1 0.19330300 0.20514100 0.86017800 1.0
O O122 1 0.19132000 0.70618400 0.35984700 1.0
O O123 1 0.19010700 0.70163800 0.86698400 1.0
O O124 1 0.68654300 0.20328700 0.35795500 1.0
O O125 1 0.69357600 0.20685700 0.86060700 1.0
O O126 1 0.68689800 0.70468200 0.35897400 1.0
O O127 1 0.69135500 0.70376800 0.86683400 1.0
O O128 1 0.42659600 0.05697600 0.23993600 1.0
O O129 1 0.44143900 0.05473000 0.75086100 1.0
O O130 1 0.42746500 0.55820000 0.24058900 1.0
O O131 1 0.44033100 0.56610000 0.75107600 1.0
O O132 1 0.92686500 0.06209300 0.24106200 1.0
O O133 1 0.93659200 0.05971500 0.75087400 1.0
O O134 1 0.93749300 0.55652600 0.24858300 1.0
O O135 1 0.93439700 0.56513600 0.75092400 1.0
O O136 1 0.18605900 0.44129800 0.24922200 1.0
O O137 1 0.19107500 0.44458100 0.75069800 1.0
O O138 1 0.17518100 0.92979800 0.24098700 1.0
O O139 1 0.18264300 0.93389300 0.75086100 1.0
O O140 1 0.68618200 0.44116800 0.24981000 1.0
O O141 1 0.69257300 0.44399400 0.75065700 1.0
O O142 1 0.68518800 0.94007700 0.24962600 1.0
O O143 1 0.68681900 0.93763100 0.75056700 1.0
