Sr7CaMn4(FeO5)4
High-Entropy Materials HEAMP-ID: mp-1099692 · Space group: P1 (#1)
Basic Information
Formula
Sr7CaMn4(FeO5)4
MP-ID
mp-1099692
Elements
5
Sites
144
Density
4.6719
g/cm³
Volume
2,013.91
ų
Cell a
11.1955
Å
Cell b
11.2629
Å
Cell c
17.8436
Å
α Angle
108.34
°
β Angle
108.42
°
γ Angle
89.98
°
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 | 15.9715 | 4.5 | (0,0,1) |
| 11.08 | 7.9858 | 42.7 | (0,0,2) |
| 16.69 | 5.3128 | 2.4 | (0,2,0) |
| 16.70 | 5.3092 | 4.7 | (0,2,-2) |
| 22.39 | 3.9706 | 3.5 | (2,2,-2) |
| 22.40 | 3.9695 | 3.5 | (2,-2,0) |
| 22.98 | 3.8708 | 4.7 | (0,2,2) |
| 23.00 | 3.8666 | 6.4 | (0,2,-4) |
| 25.03 | 3.5581 | 1.3 | (2,-2,-2) |
| 25.04 | 3.5567 | 1.4 | (2,2,-4) |
| 25.06 | 3.5540 | 3.9 | (2,2,0) |
| 25.08 | 3.5511 | 3.9 | (2,-2,2) |
| 31.75 | 2.8186 | 66.3 | (2,-2,-4) |
| 31.77 | 2.8168 | 66.2 | (2,2,-6) |
| 31.78 | 2.8157 | 93.1 | (0,4,-2) |
| 31.80 | 2.8141 | 64.8 | (2,2,2) |
| 31.83 | 2.8116 | 64.4 | (2,-2,4) |
| 31.98 | 2.7989 | 100.0 | (4,0,-2) |
| 32.20 | 2.7798 | 3.4 | (0,2,4) |
| 32.23 | 2.7772 | 2.1 | (0,2,-6) |
| 33.67 | 2.6619 | 5.1 | (0,0,6) |
| 36.14 | 2.4853 | 1.6 | (2,-4,0) |
| 36.15 | 2.4850 | 1.2 | (2,4,-2) |
| 36.17 | 2.4837 | 1.0 | (2,-4,2) |
Energy Properties
Formation Energy/atom
-2.43072
eV/atom
Energy/atom
-7.52350
eV/atom
Energy above Hull
0.0515
eV/atom
Uncorrected Energy
-6.7058
eV/atom
Volume/atom
13.99
ų
c/a Ratio
1.5938
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
143.7159
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.071360
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
1.2328
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2494
J/mol·K
Ω Parameter
20.6240
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.607%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0820
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.316
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7660
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1099692
Reference Citation
The crystal structure and related material properties of Sr7CaMn4(FeO5)4 were obtained from the Materials Project database (MP-ID: mp-1099692, 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_Sr7CaMn4(FeO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19553359
_cell_length_b 11.26286989
_cell_length_c 17.84361939
_cell_angle_alpha 108.34322672
_cell_angle_beta 108.41965400
_cell_angle_gamma 89.98441886
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaMn4(FeO5)4
_chemical_formula_sum 'Sr28 Ca4 Mn16 Fe16 O80'
_cell_volume 2013.90905060
_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 0.30761300 0.05836400 0.60811500 1.0
Sr Sr1 1 0.30789400 0.55827400 0.60821800 1.0
Sr Sr2 1 0.80754900 0.05837000 0.60833200 1.0
Sr Sr3 1 0.80754200 0.56027300 0.10947500 1.0
Sr Sr4 1 0.80748100 0.55853500 0.60834300 1.0
Sr Sr5 1 0.19776600 0.44063400 0.39060300 1.0
Sr Sr6 1 0.19933200 0.44209100 0.89301500 1.0
Sr Sr7 1 0.19841800 0.94133700 0.38961500 1.0
Sr Sr8 1 0.19968900 0.94173100 0.89316400 1.0
Sr Sr9 1 0.69847600 0.44114900 0.39125500 1.0
Sr Sr10 1 0.70062500 0.44253700 0.89317000 1.0
Sr Sr11 1 0.69788800 0.94121800 0.39098000 1.0
Sr Sr12 1 0.70072000 0.94108800 0.89294300 1.0
Sr Sr13 1 0.05785500 0.29883000 0.11006900 1.0
Sr Sr14 1 0.05744500 0.29962200 0.60801600 1.0
Sr Sr15 1 0.05752800 0.79983700 0.60817200 1.0
Sr Sr16 1 0.55830100 0.29862500 0.10939100 1.0
Sr Sr17 1 0.55716500 0.29976000 0.60793500 1.0
Sr Sr18 1 0.55735900 0.79942700 0.10946200 1.0
Sr Sr19 1 0.55726500 0.79961900 0.60789300 1.0
Sr Sr20 1 0.44818400 0.19798500 0.38850600 1.0
Sr Sr21 1 0.44908200 0.20062000 0.89291400 1.0
Sr Sr22 1 0.44769600 0.69892000 0.38887300 1.0
Sr Sr23 1 0.44984700 0.70146000 0.89308500 1.0
Sr Sr24 1 0.94804000 0.19840400 0.38929300 1.0
Sr Sr25 1 0.95060000 0.20066100 0.89344900 1.0
Sr Sr26 1 0.94852600 0.69963100 0.39033600 1.0
Sr Sr27 1 0.95039900 0.70150400 0.89317500 1.0
Ca Ca28 1 0.30363100 0.06181200 0.10396800 1.0
Ca Ca29 1 0.30575000 0.56217100 0.10391600 1.0
Ca Ca30 1 0.80416100 0.06092500 0.10372700 1.0
Ca Ca31 1 0.05699300 0.79172500 0.10402700 1.0
Mn Mn32 1 0.10647100 0.09017200 0.24569800 1.0
Mn Mn33 1 0.11171400 0.09664100 0.75105900 1.0
Mn Mn34 1 0.11309400 0.59893100 0.24917600 1.0
Mn Mn35 1 0.11167600 0.59682400 0.75101400 1.0
Mn Mn36 1 0.60713600 0.09361300 0.24737100 1.0
Mn Mn37 1 0.61186700 0.09602900 0.75074700 1.0
Mn Mn38 1 0.60623700 0.59453400 0.24772200 1.0
Mn Mn39 1 0.61223600 0.59665100 0.75100400 1.0
Mn Mn40 1 0.35983600 0.40285800 0.24763000 1.0
Mn Mn41 1 0.36159000 0.40438700 0.75084600 1.0
Mn Mn42 1 0.35406000 0.90246200 0.24548800 1.0
Mn Mn43 1 0.36175600 0.90415900 0.75093800 1.0
Mn Mn44 1 0.86121200 0.40107100 0.24944700 1.0
Mn Mn45 1 0.86203300 0.40424000 0.75095000 1.0
Mn Mn46 1 0.86094400 0.90721500 0.24770600 1.0
Mn Mn47 1 0.86208500 0.90390200 0.75110900 1.0
Fe Fe48 1 0.00691100 0.00163900 0.00539200 1.0
Fe Fe49 1 0.00328200 0.00002700 0.49927400 1.0
Fe Fe50 1 0.00628200 0.50203400 0.00359700 1.0
Fe Fe51 1 0.00313300 0.49957300 0.49951500 1.0
Fe Fe52 1 0.50580000 0.00152900 0.00340200 1.0
Fe Fe53 1 0.50262400 0.00006900 0.49930400 1.0
Fe Fe54 1 0.50455500 0.50101300 0.00206300 1.0
Fe Fe55 1 0.50294700 0.49969900 0.49910700 1.0
Fe Fe56 1 0.25569300 0.25202700 0.00389100 1.0
Fe Fe57 1 0.25292800 0.24908300 0.49904100 1.0
Fe Fe58 1 0.25578800 0.75232900 0.00437000 1.0
Fe Fe59 1 0.25318600 0.74980700 0.49919000 1.0
Fe Fe60 1 0.75459600 0.25007600 0.00161300 1.0
Fe Fe61 1 0.75265500 0.24960200 0.49944100 1.0
Fe Fe62 1 0.75684700 0.75281100 0.00427300 1.0
Fe Fe63 1 0.75253500 0.74972400 0.49928000 1.0
O O64 1 0.12520500 0.12367300 0.49547300 1.0
O O65 1 0.12718400 0.12256300 0.99628900 1.0
O O66 1 0.12485100 0.62328700 0.49483100 1.0
O O67 1 0.12694400 0.62510400 0.99798200 1.0
O O68 1 0.62471800 0.12329800 0.49502000 1.0
O O69 1 0.62722500 0.12269300 0.99637500 1.0
O O70 1 0.62504600 0.62376700 0.49549200 1.0
O O71 1 0.62569900 0.62427100 0.99549600 1.0
O O72 1 0.13514500 0.38117400 0.01045100 1.0
O O73 1 0.12954800 0.37570500 0.50354800 1.0
O O74 1 0.13424200 0.87913500 0.01241500 1.0
O O75 1 0.12927400 0.87622000 0.50367400 1.0
O O76 1 0.63046400 0.37615800 0.00570500 1.0
O O77 1 0.62932900 0.37631300 0.50403500 1.0
O O78 1 0.63438900 0.87994600 0.00814000 1.0
O O79 1 0.62870400 0.87630700 0.50330200 1.0
O O80 1 0.37501500 0.12205800 0.49499800 1.0
O O81 1 0.37618100 0.12215300 0.99746800 1.0
O O82 1 0.37481800 0.62152100 0.49468400 1.0
O O83 1 0.37517100 0.62170300 0.99666500 1.0
O O84 1 0.87455900 0.12164200 0.49443200 1.0
O O85 1 0.87557100 0.12063900 0.99777500 1.0
O O86 1 0.87477600 0.62188600 0.49463000 1.0
O O87 1 0.87871700 0.62464300 0.99745800 1.0
O O88 1 0.38060700 0.38274100 0.00990400 1.0
O O89 1 0.37858500 0.37659900 0.50211200 1.0
O O90 1 0.38075500 0.88301500 0.01000500 1.0
O O91 1 0.37958900 0.87764000 0.50345500 1.0
O O92 1 0.88200100 0.37926900 0.00729100 1.0
O O93 1 0.87910200 0.37712400 0.50347900 1.0
O O94 1 0.88529800 0.88185600 0.01252300 1.0
O O95 1 0.87893600 0.87727700 0.50277100 1.0
O O96 1 0.08292900 0.08755000 0.13601300 1.0
O O97 1 0.07506400 0.08163300 0.63631000 1.0
O O98 1 0.07873200 0.59082600 0.13638300 1.0
O O99 1 0.07529700 0.58165900 0.63621300 1.0
O O100 1 0.58278600 0.08345500 0.13581100 1.0
O O101 1 0.57520000 0.08168900 0.63620600 1.0
O O102 1 0.57883300 0.58377700 0.13556400 1.0
O O103 1 0.57479100 0.58135100 0.63620400 1.0
O O104 1 0.44069200 0.42080000 0.36260300 1.0
O O105 1 0.43878600 0.41733600 0.86504700 1.0
O O106 1 0.43444600 0.92222200 0.36134100 1.0
O O107 1 0.43947800 0.91722500 0.86515700 1.0
O O108 1 0.93886900 0.41749400 0.36402600 1.0
O O109 1 0.94093900 0.41787200 0.86526800 1.0
O O110 1 0.94090300 0.92167900 0.36229000 1.0
O O111 1 0.94006700 0.91645400 0.86536200 1.0
O O112 1 0.32606800 0.29137900 0.13668500 1.0
O O113 1 0.32592200 0.30479200 0.63627100 1.0
O O114 1 0.32728800 0.79060900 0.13599600 1.0
O O115 1 0.32559800 0.80447000 0.63630000 1.0
O O116 1 0.82511400 0.29603800 0.13634200 1.0
O O117 1 0.82560400 0.30422100 0.63635500 1.0
O O118 1 0.82741000 0.79962400 0.13647900 1.0
O O119 1 0.82569500 0.80478900 0.63628500 1.0
O O120 1 0.18538500 0.18893600 0.36120200 1.0
O O121 1 0.18986700 0.19769900 0.86534000 1.0
O O122 1 0.18916300 0.69668700 0.36392300 1.0
O O123 1 0.18921600 0.69792100 0.86537200 1.0
O O124 1 0.68219500 0.19403500 0.36233000 1.0
O O125 1 0.69111300 0.19634500 0.86490800 1.0
O O126 1 0.68279500 0.69470700 0.36254600 1.0
O O127 1 0.69182000 0.69792800 0.86496200 1.0
O O128 1 0.43051500 0.06138500 0.23943500 1.0
O O129 1 0.44186400 0.06482700 0.75101800 1.0
O O130 1 0.43144800 0.56409500 0.24031400 1.0
O O131 1 0.44223600 0.56503900 0.75131300 1.0
O O132 1 0.93127600 0.06845300 0.24063300 1.0
O O133 1 0.94181600 0.06470600 0.75116000 1.0
O O134 1 0.94407900 0.55966600 0.24891300 1.0
O O135 1 0.94169900 0.56487300 0.75093100 1.0
O O136 1 0.19206500 0.43752300 0.24959100 1.0
O O137 1 0.19168300 0.43636800 0.75070700 1.0
O O138 1 0.17885000 0.92374700 0.24082900 1.0
O O139 1 0.19183300 0.93621200 0.75097000 1.0
O O140 1 0.69167100 0.43823900 0.24984800 1.0
O O141 1 0.69197700 0.43596900 0.75077800 1.0
O O142 1 0.69086300 0.93664800 0.24989600 1.0
O O143 1 0.69188300 0.93579900 0.75059900 1.0
