Sr7CaMn3(FeO4)5
High-Entropy Materials HEAMP-ID: mp-1099661 · Space group: P1 (#1)
Basic Information
Formula
Sr7CaMn3(FeO4)5
MP-ID
mp-1099661
Elements
5
Sites
144
Density
4.6803
g/cm³
Volume
2,011.61
ų
Cell a
11.1836
Å
Cell b
11.3422
Å
Cell c
17.7590
Å
α Angle
108.64
°
β Angle
108.54
°
γ Angle
89.79
°
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 |
|---|---|---|---|
| 5.57 | 15.8587 | 4.2 | (0,0,1) |
| 11.16 | 7.9293 | 39.0 | (0,0,2) |
| 16.60 | 5.3414 | 2.0 | (0,2,0) |
| 16.61 | 5.3384 | 4.1 | (0,2,-2) |
| 22.29 | 3.9889 | 3.3 | (2,2,-2) |
| 22.37 | 3.9746 | 3.1 | (2,-2,0) |
| 22.99 | 3.8686 | 5.5 | (0,2,2) |
| 23.01 | 3.8651 | 7.4 | (0,2,-4) |
| 24.98 | 3.5647 | 1.5 | (2,2,-4) |
| 25.00 | 3.5621 | 4.0 | (2,2,0) |
| 25.04 | 3.5563 | 1.4 | (2,-2,-2) |
| 25.08 | 3.5501 | 3.8 | (2,-2,2) |
| 31.55 | 2.8355 | 91.7 | (0,4,-2) |
| 31.81 | 2.8133 | 66.8 | (2,2,-6) |
| 31.84 | 2.8107 | 65.5 | (2,2,2) |
| 31.85 | 2.8100 | 66.7 | (2,-2,-4) |
| 31.92 | 2.8039 | 65.0 | (2,-2,4) |
| 32.01 | 2.7959 | 100.0 | (4,0,-2) |
| 32.33 | 2.7693 | 4.2 | (0,2,4) |
| 32.35 | 2.7671 | 2.8 | (0,2,-6) |
| 33.92 | 2.6431 | 4.8 | (0,0,6) |
| 35.91 | 2.5009 | 1.4 | (2,4,-2) |
| 36.00 | 2.4946 | 1.8 | (2,-4,0) |
| 36.02 | 2.4932 | 1.2 | (2,-4,2) |
Energy Properties
Formation Energy/atom
-2.41471
eV/atom
Energy/atom
-7.48826
eV/atom
Energy above Hull
0.0426
eV/atom
Uncorrected Energy
-6.6543
eV/atom
Volume/atom
13.97
ų
c/a Ratio
1.5880
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
147.5950
μB
Mag. Ordering
FM
Mag. Sites
42
Magnetization/Volume
0.073370
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
1.2258
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1910
J/mol·K
Ω Parameter
18.2041
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.612%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0761
smaller = more stable mixing
VEC
4.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.360
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7616
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1099661
Reference Citation
The crystal structure and related material properties of Sr7CaMn3(FeO4)5 were obtained from the Materials Project database (MP-ID: mp-1099661, 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_Sr7CaMn3(FeO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18364124
_cell_length_b 11.34219097
_cell_length_c 17.75902852
_cell_angle_alpha 108.64314243
_cell_angle_beta 108.53996457
_cell_angle_gamma 89.79454188
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaMn3(FeO4)5
_chemical_formula_sum 'Sr28 Ca4 Mn12 Fe20 O80'
_cell_volume 2011.60987263
_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 0.30699500 0.05930800 0.60809300 1.0
Sr Sr1 1 0.30734200 0.55923000 0.60822500 1.0
Sr Sr2 1 0.80722400 0.05952800 0.60823600 1.0
Sr Sr3 1 0.80561500 0.56399100 0.10875500 1.0
Sr Sr4 1 0.80712100 0.55919400 0.60845300 1.0
Sr Sr5 1 0.19657200 0.43604500 0.39013500 1.0
Sr Sr6 1 0.19897700 0.44172500 0.89275800 1.0
Sr Sr7 1 0.19806200 0.93807400 0.38941600 1.0
Sr Sr8 1 0.19914600 0.94107400 0.89276400 1.0
Sr Sr9 1 0.69828200 0.43826700 0.39164900 1.0
Sr Sr10 1 0.69949100 0.44178800 0.89251800 1.0
Sr Sr11 1 0.69790000 0.93969800 0.39023700 1.0
Sr Sr12 1 0.69982000 0.94075400 0.89293500 1.0
Sr Sr13 1 0.05718900 0.29521200 0.10991400 1.0
Sr Sr14 1 0.05681900 0.29857000 0.60786200 1.0
Sr Sr15 1 0.05743000 0.79928500 0.60843300 1.0
Sr Sr16 1 0.55664100 0.29571400 0.10892800 1.0
Sr Sr17 1 0.55728300 0.29888700 0.60807800 1.0
Sr Sr18 1 0.55722000 0.79991800 0.11012800 1.0
Sr Sr19 1 0.55717400 0.79917000 0.60810000 1.0
Sr Sr20 1 0.44613800 0.19962100 0.38853000 1.0
Sr Sr21 1 0.44853900 0.20087200 0.89245200 1.0
Sr Sr22 1 0.44532400 0.70051300 0.38837100 1.0
Sr Sr23 1 0.44893300 0.70188300 0.89268300 1.0
Sr Sr24 1 0.94695800 0.19854800 0.38778400 1.0
Sr Sr25 1 0.94964100 0.20083100 0.89276800 1.0
Sr Sr26 1 0.94657800 0.70347600 0.39055100 1.0
Sr Sr27 1 0.94962400 0.70232000 0.89298100 1.0
Ca Ca28 1 0.30259800 0.06269000 0.10522000 1.0
Ca Ca29 1 0.30352700 0.56413700 0.10536600 1.0
Ca Ca30 1 0.80630300 0.06234100 0.10635100 1.0
Ca Ca31 1 0.05733700 0.79069400 0.10572500 1.0
Mn Mn32 1 0.11129600 0.09746000 0.75080000 1.0
Mn Mn33 1 0.11088300 0.59745400 0.75072700 1.0
Mn Mn34 1 0.60827200 0.09411500 0.24795500 1.0
Mn Mn35 1 0.61116300 0.09692400 0.75057900 1.0
Mn Mn36 1 0.61125400 0.59764800 0.75070200 1.0
Mn Mn37 1 0.35895900 0.40107500 0.24774100 1.0
Mn Mn38 1 0.36096400 0.40336800 0.75064000 1.0
Mn Mn39 1 0.35515800 0.90367300 0.24628700 1.0
Mn Mn40 1 0.36136700 0.90341400 0.75071000 1.0
Mn Mn41 1 0.86131100 0.40353400 0.75077300 1.0
Mn Mn42 1 0.86076200 0.90254000 0.24812300 1.0
Mn Mn43 1 0.86155200 0.90325000 0.75085000 1.0
Fe Fe44 1 0.00731900 0.00172300 0.00507000 1.0
Fe Fe45 1 0.00359100 0.00037800 0.49924100 1.0
Fe Fe46 1 0.00603500 0.50184200 0.00253700 1.0
Fe Fe47 1 0.00408300 0.49954900 0.50000600 1.0
Fe Fe48 1 0.50569500 0.00126800 0.00343700 1.0
Fe Fe49 1 0.50318700 0.00018200 0.49937000 1.0
Fe Fe50 1 0.50449400 0.50159500 0.00188800 1.0
Fe Fe51 1 0.50340500 0.50044000 0.49971200 1.0
Fe Fe52 1 0.25515300 0.25196200 0.00288800 1.0
Fe Fe53 1 0.25425000 0.24985000 0.50017600 1.0
Fe Fe54 1 0.25539300 0.75251400 0.00407000 1.0
Fe Fe55 1 0.25409000 0.75021400 0.50015700 1.0
Fe Fe56 1 0.75466300 0.24946800 0.00106800 1.0
Fe Fe57 1 0.75293200 0.24917300 0.49917000 1.0
Fe Fe58 1 0.75670800 0.75343800 0.00381300 1.0
Fe Fe59 1 0.75387400 0.75063500 0.50043100 1.0
Fe Fe60 1 0.10636500 0.08497700 0.24592900 1.0
Fe Fe61 1 0.10920500 0.58974300 0.24892200 1.0
Fe Fe62 1 0.60549100 0.59002100 0.24787000 1.0
Fe Fe63 1 0.85757900 0.40708200 0.24923300 1.0
O O64 1 0.12482000 0.12291200 0.49270300 1.0
O O65 1 0.12656100 0.12195200 0.99397900 1.0
O O66 1 0.12358400 0.62188500 0.49170900 1.0
O O67 1 0.12617500 0.62402300 0.99577100 1.0
O O68 1 0.62434200 0.12287500 0.49371000 1.0
O O69 1 0.62703800 0.12281100 0.99548300 1.0
O O70 1 0.62451400 0.62289800 0.49240100 1.0
O O71 1 0.62471500 0.62299200 0.99269400 1.0
O O72 1 0.13597300 0.38303900 0.01186100 1.0
O O73 1 0.13161300 0.37690300 0.50629800 1.0
O O74 1 0.13479100 0.88038000 0.01344900 1.0
O O75 1 0.13095300 0.87685700 0.50561000 1.0
O O76 1 0.63241700 0.37773300 0.00897200 1.0
O O77 1 0.63078000 0.37766900 0.50595500 1.0
O O78 1 0.63516600 0.88092500 0.00917200 1.0
O O79 1 0.63034500 0.87675400 0.50525600 1.0
O O80 1 0.37411700 0.12116100 0.49273200 1.0
O O81 1 0.37550700 0.12176000 0.99553100 1.0
O O82 1 0.37396900 0.62110300 0.49241200 1.0
O O83 1 0.37472700 0.62110600 0.99563600 1.0
O O84 1 0.87477600 0.12133300 0.49356500 1.0
O O85 1 0.87529200 0.11982800 0.99532200 1.0
O O86 1 0.87380800 0.62000700 0.49142100 1.0
O O87 1 0.87843500 0.62383100 0.99599600 1.0
O O88 1 0.38203200 0.38417100 0.01133700 1.0
O O89 1 0.38137500 0.37896000 0.50611200 1.0
O O90 1 0.38063000 0.88311100 0.01002100 1.0
O O91 1 0.38153800 0.87907500 0.50634800 1.0
O O92 1 0.88315000 0.38074900 0.00965000 1.0
O O93 1 0.88072400 0.37876200 0.50552500 1.0
O O94 1 0.88639400 0.88318900 0.01341600 1.0
O O95 1 0.88164100 0.87912600 0.50675600 1.0
O O96 1 0.09051100 0.09609600 0.13955000 1.0
O O97 1 0.07613100 0.08570200 0.63631900 1.0
O O98 1 0.08581200 0.60292000 0.14170800 1.0
O O99 1 0.07517200 0.58566900 0.63580600 1.0
O O100 1 0.58034700 0.08538000 0.13569300 1.0
O O101 1 0.57552500 0.08554200 0.63620100 1.0
O O102 1 0.58477000 0.59641100 0.13990000 1.0
O O103 1 0.57548200 0.58599800 0.63600800 1.0
O O104 1 0.43929500 0.41679200 0.36251700 1.0
O O105 1 0.43914000 0.41399200 0.86482500 1.0
O O106 1 0.43622300 0.91782400 0.36191000 1.0
O O107 1 0.43974700 0.91460600 0.86473100 1.0
O O108 1 0.94005500 0.40428600 0.35940100 1.0
O O109 1 0.94040700 0.41475900 0.86519500 1.0
O O110 1 0.94005800 0.91681000 0.36355900 1.0
O O111 1 0.94015500 0.91362400 0.86480600 1.0
O O112 1 0.32553500 0.29091300 0.13676600 1.0
O O113 1 0.32598100 0.30046600 0.63620600 1.0
O O114 1 0.32613600 0.79055800 0.13608700 1.0
O O115 1 0.32530700 0.80021900 0.63588300 1.0
O O116 1 0.83105700 0.28698100 0.14167900 1.0
O O117 1 0.82574200 0.30108900 0.63636700 1.0
O O118 1 0.82772800 0.79753600 0.13571000 1.0
O O119 1 0.82559200 0.80015900 0.63592100 1.0
O O120 1 0.19092300 0.19862200 0.35709900 1.0
O O121 1 0.18989900 0.20087000 0.86511600 1.0
O O122 1 0.19094700 0.70395300 0.35882800 1.0
O O123 1 0.18905000 0.70015200 0.86486000 1.0
O O124 1 0.68548900 0.19801200 0.36303400 1.0
O O125 1 0.69026100 0.19992700 0.86506100 1.0
O O126 1 0.68823300 0.70377300 0.35804500 1.0
O O127 1 0.69118900 0.70067700 0.86452600 1.0
O O128 1 0.43091500 0.05998500 0.24099600 1.0
O O129 1 0.44170700 0.06213800 0.75047600 1.0
O O130 1 0.43213100 0.55615400 0.24142400 1.0
O O131 1 0.44197500 0.56218300 0.75071000 1.0
O O132 1 0.93406000 0.06040800 0.24194000 1.0
O O133 1 0.94178300 0.06207200 0.75056700 1.0
O O134 1 0.93627200 0.55912700 0.24858800 1.0
O O135 1 0.94175000 0.56220600 0.75068300 1.0
O O136 1 0.18334700 0.43622300 0.24944800 1.0
O O137 1 0.19170300 0.43829400 0.75032700 1.0
O O138 1 0.17517600 0.92629700 0.24221800 1.0
O O139 1 0.19192100 0.93824100 0.75063100 1.0
O O140 1 0.68546400 0.43795900 0.24974400 1.0
O O141 1 0.69182400 0.43811500 0.75038300 1.0
O O142 1 0.68995700 0.93837400 0.24999200 1.0
O O143 1 0.69196000 0.93815800 0.75047200 1.0
