BaSr7Ti7MnO20
High-Entropy Materials HEAMP-ID: mp-1076193 · Space group: P1 (#1)
Basic Information
Formula
BaSr7Ti7MnO20
MP-ID
mp-1076193
Elements
5
Sites
144
Density
4.7125
g/cm³
Volume
2,058.78
ų
Cell a
11.3324
Å
Cell b
11.3924
Å
Cell c
17.8560
Å
α Angle
108.61
°
β Angle
108.50
°
γ Angle
89.97
°
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 |
|---|---|---|---|
| 5.54 | 15.9469 | 9.3 | (0,0,1) |
| 11.10 | 7.9734 | 26.7 | (0,0,2) |
| 16.53 | 5.3643 | 1.7 | (0,2,-2) |
| 16.53 | 5.3642 | 3.3 | (0,2,0) |
| 22.12 | 4.0182 | 12.0 | (2,2,-2) |
| 22.13 | 4.0161 | 11.9 | (2,-2,0) |
| 22.30 | 3.9867 | 11.1 | (0,0,4) |
| 22.88 | 3.8863 | 3.5 | (0,2,-4) |
| 22.88 | 3.8863 | 5.8 | (0,2,2) |
| 24.81 | 3.5886 | 1.4 | (2,2,0) |
| 24.81 | 3.5880 | 2.7 | (2,2,-4) |
| 24.82 | 3.5871 | 1.2 | (2,-2,2) |
| 24.83 | 3.5865 | 2.7 | (2,-2,-2) |
| 27.98 | 3.1894 | 2.4 | (0,0,5) |
| 31.41 | 2.8481 | 93.1 | (0,4,-2) |
| 31.58 | 2.8331 | 100.0 | (4,0,-2) |
| 31.61 | 2.8304 | 72.4 | (2,2,2) |
| 31.62 | 2.8298 | 72.4 | (2,2,-6) |
| 31.62 | 2.8297 | 72.0 | (2,-2,4) |
| 31.63 | 2.8291 | 72.0 | (2,-2,-4) |
| 32.17 | 2.7829 | 2.6 | (0,2,-6) |
| 32.17 | 2.7828 | 2.1 | (0,2,4) |
| 33.72 | 2.6578 | 3.5 | (0,0,6) |
| 35.95 | 2.4984 | 1.6 | (2,2,3) |
Energy Properties
Formation Energy/atom
-3.21337
eV/atom
Energy/atom
-8.13436
eV/atom
Energy above Hull
0.1119
eV/atom
Uncorrected Energy
-7.7064
eV/atom
Volume/atom
14.30
ų
c/a Ratio
1.5757
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
28.5363
μB
Mag. Ordering
FM
Mag. Sites
24
Magnetization/Volume
0.013860
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
0.0761
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.972%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1104
smaller = more stable mixing
VEC
3.639
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-86.593
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7223
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076193
Reference Citation
The crystal structure and related material properties of BaSr7Ti7MnO20 were obtained from the Materials Project database (MP-ID: mp-1076193, 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_BaSr7Ti7MnO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33235952
_cell_length_b 11.39236440
_cell_length_c 17.85599978
_cell_angle_alpha 108.61337317
_cell_angle_beta 108.49517588
_cell_angle_gamma 89.97057839
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Ti7MnO20
_chemical_formula_sum 'Ba4 Sr28 Ti28 Mn4 O80'
_cell_volume 2058.77957779
_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
Ba Ba0 1 0.31105200 0.06092600 0.12413400 1.0
Ba Ba1 1 0.31093900 0.56404700 0.12274100 1.0
Ba Ba2 1 0.81138700 0.06367200 0.12425100 1.0
Ba Ba3 1 0.06095400 0.80964700 0.12293000 1.0
Sr Sr4 1 0.30254000 0.05863800 0.60489500 1.0
Sr Sr5 1 0.30440900 0.56140200 0.60894800 1.0
Sr Sr6 1 0.80172100 0.05904900 0.60572800 1.0
Sr Sr7 1 0.80760000 0.55856000 0.11429400 1.0
Sr Sr8 1 0.80218100 0.56635400 0.60673400 1.0
Sr Sr9 1 0.19444900 0.44095200 0.38543200 1.0
Sr Sr10 1 0.19622800 0.43895900 0.88981800 1.0
Sr Sr11 1 0.19134600 0.93677400 0.38038500 1.0
Sr Sr12 1 0.20063500 0.93832500 0.89447300 1.0
Sr Sr13 1 0.69072700 0.43967600 0.38269700 1.0
Sr Sr14 1 0.68992400 0.43574500 0.88838000 1.0
Sr Sr15 1 0.68889800 0.93833000 0.37879500 1.0
Sr Sr16 1 0.69613100 0.94297600 0.89567600 1.0
Sr Sr17 1 0.05874700 0.30874400 0.11677500 1.0
Sr Sr18 1 0.05653500 0.29806300 0.60961800 1.0
Sr Sr19 1 0.05722500 0.79323700 0.60567700 1.0
Sr Sr20 1 0.55934700 0.30753700 0.11634300 1.0
Sr Sr21 1 0.55082000 0.29492000 0.60895400 1.0
Sr Sr22 1 0.55962500 0.80301100 0.11615600 1.0
Sr Sr23 1 0.55132300 0.79520400 0.60342700 1.0
Sr Sr24 1 0.43950800 0.19041200 0.38340100 1.0
Sr Sr25 1 0.44727000 0.20245000 0.89250700 1.0
Sr Sr26 1 0.44121200 0.69364900 0.38123500 1.0
Sr Sr27 1 0.44486400 0.70166000 0.88941100 1.0
Sr Sr28 1 0.94440700 0.19699700 0.38357500 1.0
Sr Sr29 1 0.94507200 0.20112300 0.89154700 1.0
Sr Sr30 1 0.94328300 0.69360300 0.38429200 1.0
Sr Sr31 1 0.94559600 0.70879800 0.89268500 1.0
Ti Ti32 1 0.00172700 0.00456600 0.00225300 1.0
Ti Ti33 1 0.99763400 0.99597900 0.49428200 1.0
Ti Ti34 1 0.00113400 0.50064400 0.00258500 1.0
Ti Ti35 1 0.00151100 0.50009800 0.50181700 1.0
Ti Ti36 1 0.50035200 0.00042600 0.99955300 1.0
Ti Ti37 1 0.49970100 0.99626100 0.49620100 1.0
Ti Ti38 1 0.49999500 0.49869900 0.99642900 1.0
Ti Ti39 1 0.50230400 0.49849700 0.50087700 1.0
Ti Ti40 1 0.25299400 0.25144900 0.00371500 1.0
Ti Ti41 1 0.25147700 0.25111000 0.50129000 1.0
Ti Ti42 1 0.25022800 0.74851300 0.99777200 1.0
Ti Ti43 1 0.25099100 0.74970600 0.49852000 1.0
Ti Ti44 1 0.75275200 0.25188800 0.00290900 1.0
Ti Ti45 1 0.74948900 0.24884400 0.49520900 1.0
Ti Ti46 1 0.74851700 0.74736200 0.99644400 1.0
Ti Ti47 1 0.74989700 0.75036500 0.49489600 1.0
Ti Ti48 1 0.12218500 0.11542800 0.25396100 1.0
Ti Ti49 1 0.10908900 0.08449300 0.74920500 1.0
Ti Ti50 1 0.11958400 0.61069300 0.25200000 1.0
Ti Ti51 1 0.62527700 0.11112200 0.25143000 1.0
Ti Ti52 1 0.60081700 0.08958900 0.74897900 1.0
Ti Ti53 1 0.62032000 0.61380000 0.25002900 1.0
Ti Ti54 1 0.37313800 0.38910600 0.25276900 1.0
Ti Ti55 1 0.37497900 0.88733000 0.25233900 1.0
Ti Ti56 1 0.86761500 0.39512000 0.25243000 1.0
Ti Ti57 1 0.85270900 0.41268400 0.74873400 1.0
Ti Ti58 1 0.87184700 0.88197000 0.25056300 1.0
Ti Ti59 1 0.84958600 0.90972400 0.74915800 1.0
Mn Mn60 1 0.11054900 0.59274200 0.74962100 1.0
Mn Mn61 1 0.60482500 0.60387400 0.74855900 1.0
Mn Mn62 1 0.35557100 0.40498700 0.74886500 1.0
Mn Mn63 1 0.36461700 0.90180000 0.74912700 1.0
O O64 1 0.12084400 0.12028900 0.49077700 1.0
O O65 1 0.12145500 0.12319800 0.99215400 1.0
O O66 1 0.12199700 0.62157000 0.49215400 1.0
O O67 1 0.12069400 0.62093000 0.99137300 1.0
O O68 1 0.62339500 0.12376600 0.49537700 1.0
O O69 1 0.62295400 0.12582200 0.99774900 1.0
O O70 1 0.62108300 0.62012000 0.48854000 1.0
O O71 1 0.62370900 0.62195700 0.99408200 1.0
O O72 1 0.12316600 0.37245700 0.00062900 1.0
O O73 1 0.12805400 0.37743100 0.50533600 1.0
O O74 1 0.12587300 0.87692000 0.00126600 1.0
O O75 1 0.12823600 0.87703600 0.50555500 1.0
O O76 1 0.62915200 0.37772100 0.00568300 1.0
O O77 1 0.63107200 0.37781300 0.50802600 1.0
O O78 1 0.62742300 0.87647200 0.00706800 1.0
O O79 1 0.62883700 0.87734500 0.50416100 1.0
O O80 1 0.37154700 0.11928800 0.49094200 1.0
O O81 1 0.37222300 0.12213200 0.99303900 1.0
O O82 1 0.37178100 0.61902600 0.48994100 1.0
O O83 1 0.37520800 0.62262300 0.99489500 1.0
O O84 1 0.87321900 0.12155700 0.49532500 1.0
O O85 1 0.87407600 0.12596800 0.99529800 1.0
O O86 1 0.87327100 0.62304200 0.49495000 1.0
O O87 1 0.86971200 0.61733200 0.98954500 1.0
O O88 1 0.37980000 0.37626800 0.00424100 1.0
O O89 1 0.38078700 0.37880000 0.50696900 1.0
O O90 1 0.38046400 0.87870800 0.00558400 1.0
O O91 1 0.37675800 0.87550500 0.50288400 1.0
O O92 1 0.87384200 0.37504200 0.99872500 1.0
O O93 1 0.87969700 0.37998400 0.50789000 1.0
O O94 1 0.87687400 0.87862200 0.00414300 1.0
O O95 1 0.88213200 0.88090800 0.51084800 1.0
O O96 1 0.06562600 0.08276800 0.13180700 1.0
O O97 1 0.08412700 0.09244600 0.64311500 1.0
O O98 1 0.05676300 0.56531800 0.12690900 1.0
O O99 1 0.06922400 0.58435900 0.62736800 1.0
O O100 1 0.56398000 0.08301700 0.13225400 1.0
O O101 1 0.56941600 0.07561800 0.63365900 1.0
O O102 1 0.57199700 0.57764400 0.13108100 1.0
O O103 1 0.57268000 0.58574400 0.62519500 1.0
O O104 1 0.43498900 0.41178000 0.37072900 1.0
O O105 1 0.44599700 0.41912200 0.87352700 1.0
O O106 1 0.43840800 0.91927300 0.37278300 1.0
O O107 1 0.44421200 0.92170500 0.87207200 1.0
O O108 1 0.93525100 0.42371600 0.37158200 1.0
O O109 1 0.93602100 0.39942100 0.85266900 1.0
O O110 1 0.93078100 0.91598300 0.37236000 1.0
O O111 1 0.92864300 0.92270000 0.86333100 1.0
O O112 1 0.31385100 0.30680500 0.12973200 1.0
O O113 1 0.32043100 0.29198100 0.62473800 1.0
O O114 1 0.31796000 0.80884300 0.12989000 1.0
O O115 1 0.32026700 0.79602600 0.62679700 1.0
O O116 1 0.81871100 0.31233500 0.12960800 1.0
O O117 1 0.83191000 0.29571300 0.64425700 1.0
O O118 1 0.81399600 0.79594400 0.13022000 1.0
O O119 1 0.81385100 0.80477300 0.63585600 1.0
O O120 1 0.18705100 0.20841200 0.37211800 1.0
O O121 1 0.18801800 0.19774100 0.85590300 1.0
O O122 1 0.18311900 0.69902000 0.37130600 1.0
O O123 1 0.19293800 0.70588200 0.87139500 1.0
O O124 1 0.69096100 0.20315600 0.37276500 1.0
O O125 1 0.68196200 0.18928800 0.86452600 1.0
O O126 1 0.69465600 0.70418400 0.37131500 1.0
O O127 1 0.69168000 0.70735500 0.87254000 1.0
O O128 1 0.49797500 0.01261400 0.25986500 1.0
O O129 1 0.43586400 0.07545200 0.74830300 1.0
O O130 1 0.49011400 0.51434800 0.25811000 1.0
O O131 1 0.42654700 0.57252600 0.74860300 1.0
O O132 1 0.99682400 0.00594500 0.25822100 1.0
O O133 1 0.94545400 0.05305700 0.74823800 1.0
O O134 1 0.97335300 0.52603500 0.25206600 1.0
O O135 1 0.92106500 0.55983500 0.74937400 1.0
O O136 1 0.23128500 0.48670600 0.25273800 1.0
O O137 1 0.17453900 0.42516500 0.74949400 1.0
O O138 1 0.24752500 0.00114100 0.25741300 1.0
O O139 1 0.17928600 0.93912300 0.74970600 1.0
O O140 1 0.72202500 0.46849400 0.25169500 1.0
O O141 1 0.69205200 0.43749900 0.74849700 1.0
O O142 1 0.73957300 0.98948500 0.25140900 1.0
O O143 1 0.68033800 0.93653800 0.74927500 1.0
