Sr5Ca3TiMn7O20
High-Entropy Materials HEAMP-ID: mp-1076192 · Space group: P1 (#1)
Basic Information
Formula
Sr5Ca3TiMn7O20
MP-ID
mp-1076192
Elements
5
Sites
144
Density
4.4354
g/cm³
Volume
1,962.91
ų
Cell a
11.0582
Å
Cell b
11.2045
Å
Cell c
17.6962
Å
α Angle
108.39
°
β Angle
108.33
°
γ Angle
90.01
°
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 |
|---|---|---|---|
| 5.58 | 15.8425 | 37.7 | (0,0,1) |
| 11.17 | 7.9212 | 33.9 | (0,0,2) |
| 11.24 | 7.8713 | 1.4 | (1,-1,0) |
| 16.78 | 5.2835 | 2.3 | (0,2,0) |
| 16.79 | 5.2808 | 1.4 | (0,0,3) |
| 16.79 | 5.2799 | 5.0 | (0,2,-2) |
| 22.59 | 3.9357 | 1.6 | (2,-2,0) |
| 22.60 | 3.9349 | 1.6 | (2,2,-2) |
| 23.13 | 3.8448 | 5.8 | (0,2,2) |
| 23.16 | 3.8406 | 7.1 | (0,2,-4) |
| 23.27 | 3.8218 | 1.7 | (2,-2,-1) |
| 23.29 | 3.8197 | 1.6 | (2,2,-3) |
| 23.30 | 3.8180 | 2.0 | (2,2,-1) |
| 23.30 | 3.8174 | 1.9 | (2,-2,1) |
| 25.24 | 3.5281 | 1.1 | (2,-2,-2) |
| 25.26 | 3.5254 | 1.2 | (2,2,-4) |
| 25.28 | 3.5227 | 4.0 | (2,2,0) |
| 25.29 | 3.5211 | 4.2 | (2,-2,2) |
| 28.16 | 3.1685 | 2.3 | (0,0,5) |
| 28.25 | 3.1594 | 1.4 | (2,-2,-3) |
| 28.27 | 3.1567 | 1.5 | (2,2,-5) |
| 28.30 | 3.1539 | 1.6 | (2,2,1) |
| 28.31 | 3.1520 | 1.5 | (2,-2,3) |
| 31.95 | 2.8011 | 91.5 | (0,4,-2) |
Energy Properties
Formation Energy/atom
-2.67959
eV/atom
Energy/atom
-7.83147
eV/atom
Energy above Hull
0.0568
eV/atom
Uncorrected Energy
-7.1255
eV/atom
Volume/atom
13.63
ų
c/a Ratio
1.6003
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
115.5487
μB
Mag. Ordering
FM
Mag. Sites
28
Magnetization/Volume
0.058870
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
0.5238
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.422%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1010
smaller = more stable mixing
VEC
4.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.032
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-1076192
Reference Citation
The crystal structure and related material properties of Sr5Ca3TiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1076192, 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_Sr5Ca3TiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05823444
_cell_length_b 11.20448757
_cell_length_c 17.69623495
_cell_angle_alpha 108.39372987
_cell_angle_beta 108.33213285
_cell_angle_gamma 90.01151149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3TiMn7O20
_chemical_formula_sum 'Sr20 Ca12 Ti4 Mn28 O80'
_cell_volume 1962.91304711
_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 0.30790600 0.05827100 0.60790800 1.0
Sr Sr1 1 0.30945700 0.55901600 0.60838900 1.0
Sr Sr2 1 0.80742300 0.05883200 0.60821700 1.0
Sr Sr3 1 0.80763400 0.55861900 0.60971800 1.0
Sr Sr4 1 0.19749500 0.43884800 0.38845600 1.0
Sr Sr5 1 0.19930400 0.44021900 0.89133800 1.0
Sr Sr6 1 0.69784700 0.43926000 0.38855000 1.0
Sr Sr7 1 0.69852100 0.94091900 0.38762200 1.0
Sr Sr8 1 0.69981800 0.94123000 0.89051200 1.0
Sr Sr9 1 0.05918000 0.29883000 0.60861300 1.0
Sr Sr10 1 0.05990700 0.80093000 0.60953800 1.0
Sr Sr11 1 0.55915800 0.30226700 0.61023300 1.0
Sr Sr12 1 0.55892700 0.80001600 0.60914100 1.0
Sr Sr13 1 0.44819000 0.19918500 0.38856100 1.0
Sr Sr14 1 0.44860300 0.20508100 0.89106500 1.0
Sr Sr15 1 0.44683700 0.70015800 0.38842300 1.0
Sr Sr16 1 0.44346500 0.69575500 0.89030900 1.0
Sr Sr17 1 0.94796100 0.19582800 0.38728800 1.0
Sr Sr18 1 0.94773300 0.20292700 0.89008100 1.0
Sr Sr19 1 0.94975100 0.69979300 0.38803800 1.0
Ca Ca20 1 0.30565000 0.06583200 0.10839700 1.0
Ca Ca21 1 0.30966100 0.56586500 0.10724900 1.0
Ca Ca22 1 0.80442600 0.06773700 0.10896100 1.0
Ca Ca23 1 0.80100000 0.56128000 0.10886800 1.0
Ca Ca24 1 0.19838400 0.93711200 0.39367200 1.0
Ca Ca25 1 0.19568600 0.93733000 0.89234600 1.0
Ca Ca26 1 0.69740400 0.43463000 0.89388300 1.0
Ca Ca27 1 0.05492100 0.29240400 0.10911900 1.0
Ca Ca28 1 0.05992500 0.79595300 0.11007300 1.0
Ca Ca29 1 0.55412200 0.29469800 0.10782300 1.0
Ca Ca30 1 0.54949600 0.79307700 0.10970400 1.0
Ca Ca31 1 0.95258200 0.70632000 0.89482200 1.0
Ti Ti32 1 0.00912300 0.00138600 0.00414600 1.0
Ti Ti33 1 0.00762200 0.50558800 0.00627600 1.0
Ti Ti34 1 0.50305800 0.00014400 0.00050000 1.0
Ti Ti35 1 0.75604600 0.74919200 0.00350100 1.0
Mn Mn36 1 0.00368200 0.99730000 0.49682800 1.0
Mn Mn37 1 0.00302400 0.49948200 0.49887500 1.0
Mn Mn38 1 0.50274400 0.99974300 0.49811200 1.0
Mn Mn39 1 0.50657200 0.50033400 0.00372400 1.0
Mn Mn40 1 0.50459200 0.50104500 0.49998000 1.0
Mn Mn41 1 0.25554100 0.25154900 0.00350900 1.0
Mn Mn42 1 0.25259800 0.24774400 0.49641600 1.0
Mn Mn43 1 0.25597100 0.75347600 0.00396100 1.0
Mn Mn44 1 0.25424700 0.74975300 0.49872200 1.0
Mn Mn45 1 0.75758900 0.25275900 0.00438200 1.0
Mn Mn46 1 0.75371900 0.24967600 0.49911100 1.0
Mn Mn47 1 0.75450200 0.74920200 0.49988900 1.0
Mn Mn48 1 0.10710600 0.09052500 0.24616200 1.0
Mn Mn49 1 0.11111900 0.09421600 0.75082400 1.0
Mn Mn50 1 0.10973000 0.59696300 0.24620900 1.0
Mn Mn51 1 0.10856900 0.59988000 0.75144300 1.0
Mn Mn52 1 0.60548400 0.09120500 0.24278100 1.0
Mn Mn53 1 0.61068600 0.09981400 0.74939600 1.0
Mn Mn54 1 0.60817000 0.59216000 0.24644700 1.0
Mn Mn55 1 0.61998800 0.59763000 0.75487700 1.0
Mn Mn56 1 0.35642700 0.40219500 0.24646300 1.0
Mn Mn57 1 0.36412800 0.40372600 0.74992300 1.0
Mn Mn58 1 0.35368900 0.90527100 0.24926100 1.0
Mn Mn59 1 0.36262000 0.90407800 0.75261100 1.0
Mn Mn60 1 0.85890700 0.40212600 0.24703000 1.0
Mn Mn61 1 0.86139800 0.40951000 0.75755300 1.0
Mn Mn62 1 0.86052400 0.90081200 0.24391500 1.0
Mn Mn63 1 0.86817600 0.90218900 0.75260900 1.0
O O64 1 0.12591400 0.11876600 0.49178500 1.0
O O65 1 0.12669700 0.11909500 0.99112300 1.0
O O66 1 0.12428100 0.62161400 0.49300700 1.0
O O67 1 0.12127100 0.62602200 0.99024400 1.0
O O68 1 0.62547100 0.12402800 0.49481600 1.0
O O69 1 0.62683800 0.12168600 0.99643700 1.0
O O70 1 0.62457800 0.62247200 0.49282000 1.0
O O71 1 0.63303200 0.62312000 0.99186800 1.0
O O72 1 0.13428600 0.38353400 0.01494500 1.0
O O73 1 0.13029700 0.37537500 0.50381900 1.0
O O74 1 0.13747300 0.88269500 0.01439200 1.0
O O75 1 0.13129100 0.87748100 0.50384900 1.0
O O76 1 0.64014500 0.37684900 0.01422800 1.0
O O77 1 0.62962400 0.37604000 0.50247200 1.0
O O78 1 0.64006700 0.88003000 0.01715000 1.0
O O79 1 0.62936600 0.87658300 0.50299100 1.0
O O80 1 0.37180900 0.11681500 0.49003200 1.0
O O81 1 0.37465200 0.11510800 0.99283900 1.0
O O82 1 0.37495300 0.62053400 0.49229000 1.0
O O83 1 0.37347300 0.62739100 0.99830100 1.0
O O84 1 0.87674000 0.12111200 0.49493500 1.0
O O85 1 0.87944900 0.12053500 0.99510300 1.0
O O86 1 0.87471000 0.62141500 0.49334400 1.0
O O87 1 0.87644100 0.61806400 0.98712500 1.0
O O88 1 0.38323200 0.37875300 0.01491500 1.0
O O89 1 0.38081000 0.37738100 0.50360700 1.0
O O90 1 0.38820300 0.88500200 0.01619100 1.0
O O91 1 0.37970100 0.87874800 0.50341300 1.0
O O92 1 0.88613000 0.38822400 0.01382500 1.0
O O93 1 0.88046500 0.37753500 0.50348500 1.0
O O94 1 0.89166200 0.88523800 0.01579300 1.0
O O95 1 0.88088800 0.87729300 0.50308900 1.0
O O96 1 0.08415500 0.09081500 0.12849200 1.0
O O97 1 0.07704600 0.07887400 0.63522800 1.0
O O98 1 0.07692600 0.59642600 0.12609900 1.0
O O99 1 0.07112500 0.58175000 0.63597600 1.0
O O100 1 0.57734100 0.09204600 0.12970700 1.0
O O101 1 0.57230900 0.08245400 0.63408800 1.0
O O102 1 0.58549400 0.59800000 0.13744300 1.0
O O103 1 0.57713500 0.58083400 0.63380600 1.0
O O104 1 0.43628400 0.42069700 0.36188200 1.0
O O105 1 0.44478700 0.41662400 0.86522200 1.0
O O106 1 0.43878700 0.92159000 0.36358400 1.0
O O107 1 0.45185900 0.91561300 0.87752000 1.0
O O108 1 0.93538000 0.42025000 0.36257500 1.0
O O109 1 0.94778800 0.41692300 0.87284800 1.0
O O110 1 0.94391200 0.91931700 0.36576800 1.0
O O111 1 0.95108000 0.91081200 0.87515700 1.0
O O112 1 0.33477000 0.28607300 0.13934100 1.0
O O113 1 0.32456200 0.30150300 0.63536000 1.0
O O114 1 0.32808800 0.79028800 0.14102400 1.0
O O115 1 0.32109700 0.80053600 0.63093000 1.0
O O116 1 0.84081800 0.28843200 0.13967500 1.0
O O117 1 0.82606300 0.31224500 0.64341200 1.0
O O118 1 0.83705900 0.77864500 0.12587000 1.0
O O119 1 0.82428200 0.80250800 0.63368100 1.0
O O120 1 0.18475500 0.19550900 0.36289900 1.0
O O121 1 0.18945800 0.20374200 0.86202500 1.0
O O122 1 0.19020600 0.70580000 0.36704900 1.0
O O123 1 0.19163900 0.71275000 0.86295700 1.0
O O124 1 0.68285900 0.18757900 0.35688800 1.0
O O125 1 0.69116600 0.20836200 0.86276500 1.0
O O126 1 0.68551100 0.69151200 0.36110000 1.0
O O127 1 0.70578800 0.71385100 0.87619700 1.0
O O128 1 0.42333200 0.06348300 0.24014400 1.0
O O129 1 0.43752700 0.07137900 0.75223900 1.0
O O130 1 0.42897800 0.56327800 0.23969700 1.0
O O131 1 0.43779900 0.56406700 0.75157100 1.0
O O132 1 0.92420300 0.06907000 0.23903200 1.0
O O133 1 0.93701000 0.07097500 0.75141300 1.0
O O134 1 0.92406000 0.55966900 0.23986400 1.0
O O135 1 0.93581300 0.57682500 0.76018100 1.0
O O136 1 0.17988100 0.42247100 0.24006600 1.0
O O137 1 0.18693700 0.43954600 0.75238600 1.0
O O138 1 0.17603500 0.91939000 0.24859300 1.0
O O139 1 0.18400400 0.93498300 0.75993500 1.0
O O140 1 0.67539600 0.42281600 0.24002100 1.0
O O141 1 0.68769400 0.42691600 0.76056900 1.0
O O142 1 0.67372700 0.92725700 0.23875900 1.0
O O143 1 0.69040300 0.94208300 0.75237500 1.0
