Sr7CaTi5Mn3O20
High-Entropy Materials HEAMP-ID: mp-1076202 · Space group: P1 (#1)
Basic Information
Formula
Sr7CaTi5Mn3O20
MP-ID
mp-1076202
Elements
5
Sites
144
Density
4.4873
g/cm³
Volume
2,039.06
ų
Cell a
11.2014
Å
Cell b
11.4260
Å
Cell c
17.8413
Å
α Angle
108.64
°
β Angle
108.52
°
γ Angle
89.85
°
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 |
|---|---|---|---|
| 5.55 | 15.9318 | 6.1 | (0,0,1) |
| 11.11 | 7.9659 | 31.8 | (0,0,2) |
| 16.48 | 5.3803 | 1.7 | (0,2,0) |
| 16.49 | 5.3751 | 3.5 | (0,2,-2) |
| 22.20 | 4.0045 | 7.4 | (2,2,-2) |
| 22.26 | 3.9943 | 7.1 | (2,-2,0) |
| 22.32 | 3.9830 | 3.4 | (0,0,4) |
| 22.85 | 3.8926 | 6.4 | (0,2,2) |
| 22.88 | 3.8867 | 8.5 | (0,2,-4) |
| 24.87 | 3.5797 | 1.6 | (2,2,-4) |
| 24.90 | 3.5760 | 4.3 | (2,2,0) |
| 24.90 | 3.5755 | 1.6 | (2,-2,-2) |
| 24.97 | 3.5657 | 4.3 | (2,-2,2) |
| 31.31 | 2.8565 | 90.9 | (0,4,-2) |
| 31.66 | 2.8258 | 63.8 | (2,2,-6) |
| 31.67 | 2.8252 | 63.2 | (2,-2,-4) |
| 31.71 | 2.8221 | 61.9 | (2,2,2) |
| 31.78 | 2.8155 | 61.6 | (2,-2,4) |
| 31.96 | 2.8003 | 100.0 | (4,0,-2) |
| 32.14 | 2.7846 | 4.7 | (0,2,4) |
| 32.19 | 2.7810 | 3.1 | (0,2,-6) |
| 33.76 | 2.6553 | 7.5 | (0,0,6) |
| 35.69 | 2.5154 | 1.2 | (2,4,-4) |
| 35.70 | 2.5153 | 1.6 | (2,4,-2) |
Energy Properties
Formation Energy/atom
-3.13945
eV/atom
Energy/atom
-8.13321
eV/atom
Energy above Hull
0.0917
eV/atom
Uncorrected Energy
-7.6125
eV/atom
Volume/atom
14.16
ų
c/a Ratio
1.5928
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
59.0162
μB
Mag. Ordering
FM
Mag. Sites
13
Magnetization/Volume
0.028940
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
0.1091
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.540%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1057
smaller = more stable mixing
VEC
3.806
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-61.840
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7616
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076202
Reference Citation
The crystal structure and related material properties of Sr7CaTi5Mn3O20 were obtained from the Materials Project database (MP-ID: mp-1076202, 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_Sr7CaTi5Mn3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20136017
_cell_length_b 11.42603064
_cell_length_c 17.84131588
_cell_angle_alpha 108.64223996
_cell_angle_beta 108.52397760
_cell_angle_gamma 89.85423228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7CaTi5Mn3O20
_chemical_formula_sum 'Sr28 Ca4 Ti20 Mn12 O80'
_cell_volume 2039.05874099
_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 0.30802100 0.05920300 0.61041400 1.0
Sr Sr1 1 0.31429400 0.55864800 0.61168100 1.0
Sr Sr2 1 0.80780000 0.06229500 0.60880400 1.0
Sr Sr3 1 0.80663800 0.56486000 0.10793000 1.0
Sr Sr4 1 0.80461900 0.55797300 0.61133600 1.0
Sr Sr5 1 0.19982800 0.43339800 0.39056000 1.0
Sr Sr6 1 0.20141000 0.44005400 0.89083000 1.0
Sr Sr7 1 0.19852400 0.93698100 0.38957200 1.0
Sr Sr8 1 0.20218500 0.93931700 0.89263700 1.0
Sr Sr9 1 0.69758700 0.43653400 0.39343200 1.0
Sr Sr10 1 0.69596300 0.44353000 0.88962700 1.0
Sr Sr11 1 0.69583700 0.93722300 0.38734400 1.0
Sr Sr12 1 0.69552800 0.93617300 0.89063000 1.0
Sr Sr13 1 0.05923200 0.29348100 0.10882000 1.0
Sr Sr14 1 0.05375700 0.29608700 0.61032700 1.0
Sr Sr15 1 0.05812400 0.80486800 0.61211800 1.0
Sr Sr16 1 0.55553900 0.29110600 0.10693000 1.0
Sr Sr17 1 0.56232900 0.29786900 0.60881900 1.0
Sr Sr18 1 0.55835700 0.79973200 0.11315600 1.0
Sr Sr19 1 0.56082700 0.79878800 0.61031600 1.0
Sr Sr20 1 0.44437000 0.19969700 0.38476800 1.0
Sr Sr21 1 0.44448700 0.19870200 0.89022200 1.0
Sr Sr22 1 0.44615600 0.70297500 0.38809200 1.0
Sr Sr23 1 0.44891100 0.70436100 0.89309200 1.0
Sr Sr24 1 0.94398800 0.20053700 0.38729100 1.0
Sr Sr25 1 0.95221200 0.19653100 0.88995100 1.0
Sr Sr26 1 0.94806700 0.70673000 0.39132300 1.0
Sr Sr27 1 0.94892600 0.70132600 0.89090800 1.0
Ca Ca28 1 0.30281200 0.06698800 0.10834500 1.0
Ca Ca29 1 0.30353100 0.56585000 0.10408700 1.0
Ca Ca30 1 0.79790500 0.06508800 0.10445300 1.0
Ca Ca31 1 0.05385500 0.78614600 0.10419800 1.0
Ti Ti32 1 0.00433900 0.99620300 0.99824700 1.0
Ti Ti33 1 0.00325700 0.00032600 0.49759200 1.0
Ti Ti34 1 0.00243700 0.49379100 0.99256800 1.0
Ti Ti35 1 0.00811500 0.50518700 0.50661800 1.0
Ti Ti36 1 0.50629100 0.00124300 0.00457500 1.0
Ti Ti37 1 0.50327700 0.99991100 0.49757300 1.0
Ti Ti38 1 0.50360200 0.49783100 0.99770200 1.0
Ti Ti39 1 0.50385300 0.49974300 0.49828400 1.0
Ti Ti40 1 0.25705200 0.25274800 0.00390800 1.0
Ti Ti41 1 0.25963500 0.25223700 0.50939400 1.0
Ti Ti42 1 0.25713900 0.75408900 0.00598700 1.0
Ti Ti43 1 0.26005400 0.75226300 0.50960800 1.0
Ti Ti44 1 0.75233200 0.24844900 0.99434500 1.0
Ti Ti45 1 0.75193000 0.24727900 0.49701200 1.0
Ti Ti46 1 0.75847800 0.75497000 0.00509900 1.0
Ti Ti47 1 0.75762400 0.75169900 0.50615000 1.0
Ti Ti48 1 0.09950700 0.08077800 0.24220700 1.0
Ti Ti49 1 0.11061600 0.58897400 0.24866900 1.0
Ti Ti50 1 0.60443400 0.58551700 0.24657700 1.0
Ti Ti51 1 0.85222800 0.41046800 0.24913200 1.0
Mn Mn52 1 0.11216500 0.09613500 0.75104100 1.0
Mn Mn53 1 0.11300500 0.59646100 0.75316600 1.0
Mn Mn54 1 0.60446800 0.09474400 0.24760600 1.0
Mn Mn55 1 0.61109200 0.09368100 0.74885700 1.0
Mn Mn56 1 0.61293600 0.59660500 0.75169500 1.0
Mn Mn57 1 0.36504900 0.39953200 0.24755300 1.0
Mn Mn58 1 0.36117200 0.40866600 0.75264700 1.0
Mn Mn59 1 0.35532000 0.90585500 0.24578900 1.0
Mn Mn60 1 0.36327000 0.90734300 0.75415500 1.0
Mn Mn61 1 0.86070100 0.40469400 0.74852000 1.0
Mn Mn62 1 0.86044200 0.90291300 0.24771800 1.0
Mn Mn63 1 0.86128800 0.90684500 0.75133500 1.0
O O64 1 0.12578800 0.12327200 0.48941700 1.0
O O65 1 0.12719900 0.12236000 0.99642900 1.0
O O66 1 0.12372700 0.61964200 0.48623200 1.0
O O67 1 0.12655400 0.62212000 0.99768700 1.0
O O68 1 0.62371800 0.12106600 0.48968100 1.0
O O69 1 0.63046700 0.12562600 0.99480900 1.0
O O70 1 0.62559900 0.62248400 0.49091100 1.0
O O71 1 0.62751100 0.62397700 0.99621200 1.0
O O72 1 0.13935500 0.38666500 0.01795800 1.0
O O73 1 0.13006700 0.37362200 0.50093300 1.0
O O74 1 0.13678300 0.88236500 0.01857600 1.0
O O75 1 0.13348800 0.87273000 0.50410100 1.0
O O76 1 0.63627100 0.37863100 0.01151200 1.0
O O77 1 0.63152800 0.37778400 0.50604300 1.0
O O78 1 0.63990300 0.88081600 0.01326900 1.0
O O79 1 0.63170100 0.87301000 0.50283400 1.0
O O80 1 0.37073700 0.12062100 0.48837200 1.0
O O81 1 0.37740200 0.12123100 0.99520800 1.0
O O82 1 0.37127300 0.61933000 0.48749200 1.0
O O83 1 0.37811700 0.61946000 0.99673400 1.0
O O84 1 0.87511500 0.11798200 0.48926300 1.0
O O85 1 0.87839100 0.12160400 0.00014900 1.0
O O86 1 0.87397400 0.61866100 0.48762300 1.0
O O87 1 0.88247000 0.61962300 0.99660000 1.0
O O88 1 0.38665600 0.38678800 0.01538700 1.0
O O89 1 0.37876900 0.37583300 0.50327600 1.0
O O90 1 0.38519200 0.88589500 0.01569900 1.0
O O91 1 0.37963800 0.87529500 0.50449300 1.0
O O92 1 0.88913500 0.38404400 0.01549300 1.0
O O93 1 0.88376900 0.38145200 0.50486300 1.0
O O94 1 0.89160400 0.88757900 0.01869300 1.0
O O95 1 0.88075300 0.87660300 0.50361400 1.0
O O96 1 0.09683900 0.10158800 0.14414100 1.0
O O97 1 0.07456700 0.07803400 0.62374300 1.0
O O98 1 0.09052700 0.60968400 0.14793800 1.0
O O99 1 0.07567700 0.58294000 0.62423600 1.0
O O100 1 0.58613600 0.08591400 0.12716700 1.0
O O101 1 0.56974000 0.07851500 0.62221700 1.0
O O102 1 0.58917500 0.59201800 0.14117300 1.0
O O103 1 0.56819500 0.58167900 0.62440500 1.0
O O104 1 0.44495500 0.41881700 0.37038300 1.0
O O105 1 0.44803000 0.41670200 0.87707800 1.0
O O106 1 0.43868600 0.91855600 0.37038300 1.0
O O107 1 0.45083900 0.91896000 0.87851200 1.0
O O108 1 0.93432500 0.40856100 0.35747100 1.0
O O109 1 0.94933300 0.41488500 0.87605600 1.0
O O110 1 0.95024600 0.91795700 0.37121200 1.0
O O111 1 0.94895900 0.91944200 0.87853000 1.0
O O112 1 0.32558200 0.28449100 0.12885100 1.0
O O113 1 0.32314800 0.29508600 0.62629600 1.0
O O114 1 0.32442400 0.78112500 0.12893500 1.0
O O115 1 0.32273900 0.79146500 0.62644500 1.0
O O116 1 0.82696900 0.29345600 0.14323400 1.0
O O117 1 0.82348600 0.29337400 0.62361200 1.0
O O118 1 0.83331100 0.78900700 0.12836300 1.0
O O119 1 0.82434400 0.79188500 0.62540300 1.0
O O120 1 0.18569400 0.19528900 0.34576600 1.0
O O121 1 0.19593100 0.21051000 0.87847400 1.0
O O122 1 0.19030700 0.70481600 0.35169500 1.0
O O123 1 0.19766800 0.70899300 0.87968500 1.0
O O124 1 0.69419800 0.20701800 0.37232800 1.0
O O125 1 0.70344100 0.20957400 0.87629100 1.0
O O126 1 0.68478400 0.69732200 0.35395800 1.0
O O127 1 0.70495100 0.70763700 0.87871700 1.0
O O128 1 0.41545400 0.07207600 0.23979100 1.0
O O129 1 0.42882800 0.07393500 0.75089700 1.0
O O130 1 0.43456600 0.56870800 0.24014500 1.0
O O131 1 0.42926600 0.57572500 0.75313100 1.0
O O132 1 0.93266300 0.07016600 0.23898900 1.0
O O133 1 0.92735400 0.07320100 0.74954900 1.0
O O134 1 0.94643300 0.55567100 0.24849300 1.0
O O135 1 0.92894900 0.57437600 0.75122800 1.0
O O136 1 0.18095800 0.44377800 0.24899200 1.0
O O137 1 0.17706700 0.42599500 0.74992700 1.0
O O138 1 0.15754800 0.92849400 0.24009800 1.0
O O139 1 0.17935000 0.92708600 0.75230600 1.0
O O140 1 0.67701800 0.43343700 0.24947400 1.0
O O141 1 0.67852000 0.42579600 0.74997200 1.0
O O142 1 0.68086000 0.93183100 0.25019500 1.0
O O143 1 0.67858600 0.92602900 0.75120300 1.0
