BaSr7Ti5Mn3O20
High-Entropy Materials HEAMP-ID: mp-1076493 · Space group: P1 (#1)
Basic Information
Formula
BaSr7Ti5Mn3O20
MP-ID
mp-1076493
Elements
5
Sites
144
Density
4.7007
g/cm³
Volume
2,083.93
ų
Cell a
11.2734
Å
Cell b
11.4505
Å
Cell c
18.0392
Å
α Angle
108.72
°
β Angle
108.14
°
γ Angle
89.74
°
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 |
|---|---|---|---|
| 5.47 | 16.1439 | 2.5 | (0,0,1) |
| 10.96 | 8.0719 | 30.4 | (0,0,2) |
| 16.42 | 5.4001 | 1.8 | (0,2,-2) |
| 16.44 | 5.3918 | 3.2 | (0,2,0) |
| 22.02 | 4.0360 | 8.5 | (0,0,4) |
| 22.08 | 4.0259 | 13.4 | (2,2,-2) |
| 22.18 | 4.0075 | 12.9 | (2,-2,0) |
| 22.65 | 3.9259 | 5.1 | (0,2,-4) |
| 22.71 | 3.9163 | 7.6 | (0,2,2) |
| 24.71 | 3.6031 | 1.7 | (2,2,0) |
| 24.72 | 3.6022 | 3.9 | (2,2,-4) |
| 24.77 | 3.5948 | 1.7 | (2,-2,2) |
| 24.84 | 3.5842 | 3.9 | (2,-2,-2) |
| 27.71 | 3.2199 | 1.1 | (2,-2,3) |
| 31.25 | 2.8626 | 91.8 | (0,4,-2) |
| 31.38 | 2.8507 | 66.4 | (2,2,2) |
| 31.39 | 2.8499 | 65.3 | (2,2,-6) |
| 31.40 | 2.8490 | 65.2 | (2,-2,4) |
| 31.52 | 2.8385 | 64.7 | (2,-2,-4) |
| 31.75 | 2.8183 | 100.0 | (4,0,-2) |
| 31.78 | 2.8153 | 3.9 | (0,2,-6) |
| 31.85 | 2.8094 | 2.7 | (0,2,4) |
| 33.30 | 2.6906 | 7.9 | (0,0,6) |
| 35.54 | 2.5259 | 1.7 | (2,4,-4) |
Energy Properties
Formation Energy/atom
-3.12505
eV/atom
Energy/atom
-8.11640
eV/atom
Energy above Hull
0.0944
eV/atom
Uncorrected Energy
-7.5957
eV/atom
Volume/atom
14.47
ų
c/a Ratio
1.6002
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
58.8793
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.028250
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
0.1081
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.053%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1099
smaller = more stable mixing
VEC
3.806
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-62.099
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-1076493
Reference Citation
The crystal structure and related material properties of BaSr7Ti5Mn3O20 were obtained from the Materials Project database (MP-ID: mp-1076493, 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_BaSr7Ti5Mn3O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.27344039
_cell_length_b 11.45050761
_cell_length_c 18.03916757
_cell_angle_alpha 108.72217613
_cell_angle_beta 108.14421007
_cell_angle_gamma 89.73795273
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Ti5Mn3O20
_chemical_formula_sum 'Ba4 Sr28 Ti20 Mn12 O80'
_cell_volume 2083.93416720
_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 0.30825900 0.06227300 0.11587700 1.0
Ba Ba1 1 0.31488400 0.56082200 0.11696800 1.0
Ba Ba2 1 0.81042700 0.06689200 0.11708700 1.0
Ba Ba3 1 0.05813600 0.80145200 0.11270500 1.0
Sr Sr4 1 0.30686200 0.06180300 0.61010500 1.0
Sr Sr5 1 0.31302500 0.55902600 0.61122200 1.0
Sr Sr6 1 0.80711500 0.06384600 0.60773100 1.0
Sr Sr7 1 0.80501800 0.55952400 0.10752900 1.0
Sr Sr8 1 0.80306000 0.55816200 0.61105500 1.0
Sr Sr9 1 0.20083300 0.44026200 0.39344600 1.0
Sr Sr10 1 0.19827200 0.43757400 0.88884400 1.0
Sr Sr11 1 0.20147900 0.93470300 0.39464400 1.0
Sr Sr12 1 0.20417200 0.93823800 0.89002500 1.0
Sr Sr13 1 0.70009600 0.43708400 0.39578100 1.0
Sr Sr14 1 0.69639500 0.44215300 0.88597900 1.0
Sr Sr15 1 0.69846500 0.93839600 0.38800500 1.0
Sr Sr16 1 0.68988800 0.93489900 0.88869400 1.0
Sr Sr17 1 0.05602800 0.29657500 0.10653200 1.0
Sr Sr18 1 0.05362000 0.29443400 0.61027800 1.0
Sr Sr19 1 0.05775400 0.80608200 0.61228100 1.0
Sr Sr20 1 0.55227600 0.29352000 0.10294500 1.0
Sr Sr21 1 0.56094400 0.29630000 0.60877700 1.0
Sr Sr22 1 0.56139000 0.79951000 0.11157100 1.0
Sr Sr23 1 0.56038300 0.79848000 0.60988900 1.0
Sr Sr24 1 0.44831200 0.20401800 0.39333300 1.0
Sr Sr25 1 0.44204200 0.19418200 0.88731600 1.0
Sr Sr26 1 0.44962200 0.69951300 0.39108300 1.0
Sr Sr27 1 0.44898400 0.70515600 0.88976800 1.0
Sr Sr28 1 0.94686700 0.20807000 0.39313400 1.0
Sr Sr29 1 0.95059300 0.19856300 0.88664300 1.0
Sr Sr30 1 0.94829100 0.70330500 0.39329500 1.0
Sr Sr31 1 0.94539300 0.69779800 0.88837400 1.0
Ti Ti32 1 0.99484400 0.99010900 0.98179400 1.0
Ti Ti33 1 0.00327000 0.99970100 0.49844200 1.0
Ti Ti34 1 0.99709500 0.49098600 0.98578200 1.0
Ti Ti35 1 0.00967100 0.50831800 0.51111200 1.0
Ti Ti36 1 0.50308600 0.99889300 0.00089400 1.0
Ti Ti37 1 0.50564900 0.99874700 0.49877100 1.0
Ti Ti38 1 0.49834600 0.49162500 0.98505000 1.0
Ti Ti39 1 0.50414900 0.49924800 0.49978600 1.0
Ti Ti40 1 0.25237600 0.24887900 0.99775800 1.0
Ti Ti41 1 0.25908200 0.25298600 0.50843200 1.0
Ti Ti42 1 0.25552900 0.74913300 0.99768100 1.0
Ti Ti43 1 0.26237400 0.75468300 0.51386900 1.0
Ti Ti44 1 0.74769600 0.24783800 0.98864300 1.0
Ti Ti45 1 0.75306300 0.24759400 0.49822600 1.0
Ti Ti46 1 0.75102700 0.74896400 0.99839400 1.0
Ti Ti47 1 0.76012000 0.75366700 0.50855800 1.0
Ti Ti48 1 0.11546800 0.09400400 0.25980200 1.0
Ti Ti49 1 0.10861900 0.58232700 0.24989200 1.0
Ti Ti50 1 0.63124500 0.58375900 0.25443800 1.0
Ti Ti51 1 0.83798100 0.42104600 0.25056400 1.0
Mn Mn52 1 0.10896400 0.09410500 0.74870800 1.0
Mn Mn53 1 0.10959400 0.59297100 0.75152700 1.0
Mn Mn54 1 0.61419300 0.10071000 0.25214600 1.0
Mn Mn55 1 0.60657600 0.09125300 0.74643900 1.0
Mn Mn56 1 0.60836900 0.59374400 0.74862800 1.0
Mn Mn57 1 0.36939200 0.39664400 0.25194000 1.0
Mn Mn58 1 0.35587400 0.40895100 0.74833100 1.0
Mn Mn59 1 0.37318200 0.90634500 0.25358800 1.0
Mn Mn60 1 0.36042700 0.90899200 0.75240500 1.0
Mn Mn61 1 0.85688500 0.40499500 0.74524400 1.0
Mn Mn62 1 0.85981400 0.89388200 0.25200300 1.0
Mn Mn63 1 0.85420300 0.90960500 0.74640700 1.0
O O64 1 0.12605600 0.12370200 0.49014900 1.0
O O65 1 0.12024700 0.12180100 0.99138700 1.0
O O66 1 0.12607500 0.62190800 0.49012000 1.0
O O67 1 0.12257300 0.61819100 0.99139700 1.0
O O68 1 0.62581800 0.12109200 0.49127800 1.0
O O69 1 0.62698700 0.12807700 0.99249300 1.0
O O70 1 0.62711700 0.62285600 0.49070000 1.0
O O71 1 0.62426500 0.61946000 0.99224300 1.0
O O72 1 0.12739400 0.37726400 0.00486100 1.0
O O73 1 0.13050100 0.37739200 0.50332500 1.0
O O74 1 0.12618000 0.87862900 0.00232200 1.0
O O75 1 0.13609200 0.87307100 0.50629400 1.0
O O76 1 0.63250900 0.37975600 0.00589400 1.0
O O77 1 0.63242700 0.37774300 0.50695400 1.0
O O78 1 0.63138700 0.87471100 0.00568100 1.0
O O79 1 0.63508000 0.87346200 0.50564400 1.0
O O80 1 0.37234300 0.12019800 0.49068900 1.0
O O81 1 0.37378200 0.12160700 0.99137400 1.0
O O82 1 0.37278400 0.62154700 0.49100300 1.0
O O83 1 0.37976200 0.61819300 0.99328300 1.0
O O84 1 0.87747900 0.11819900 0.49176600 1.0
O O85 1 0.87724500 0.12395200 0.99484100 1.0
O O86 1 0.87743300 0.62109600 0.49303800 1.0
O O87 1 0.87532600 0.61566300 0.99201300 1.0
O O88 1 0.38456400 0.37864400 0.00327900 1.0
O O89 1 0.38184000 0.37975000 0.50849200 1.0
O O90 1 0.38300600 0.87683100 0.00375300 1.0
O O91 1 0.38078700 0.87509400 0.50682500 1.0
O O92 1 0.88326900 0.38022100 0.00699600 1.0
O O93 1 0.88675000 0.38460200 0.50801300 1.0
O O94 1 0.88085900 0.88149800 0.00244600 1.0
O O95 1 0.88323000 0.87840600 0.50767700 1.0
O O96 1 0.08678300 0.11197300 0.15837300 1.0
O O97 1 0.07510400 0.07740000 0.62334400 1.0
O O98 1 0.08004400 0.59078900 0.14601800 1.0
O O99 1 0.07618700 0.58483000 0.62608000 1.0
O O100 1 0.56799600 0.08033700 0.12339600 1.0
O O101 1 0.57037700 0.07762300 0.62211900 1.0
O O102 1 0.59538000 0.60061500 0.15161100 1.0
O O103 1 0.57006500 0.58274400 0.62397200 1.0
O O104 1 0.44228000 0.41800500 0.37598600 1.0
O O105 1 0.44716700 0.41490400 0.87041100 1.0
O O106 1 0.44778800 0.91325100 0.37530900 1.0
O O107 1 0.44919800 0.92299500 0.87512700 1.0
O O108 1 0.92707900 0.41400300 0.35620400 1.0
O O109 1 0.94295400 0.41611700 0.87075000 1.0
O O110 1 0.94929700 0.91324000 0.37512500 1.0
O O111 1 0.94349000 0.91824100 0.86876600 1.0
O O112 1 0.31789400 0.30434600 0.12420000 1.0
O O113 1 0.32030400 0.29510300 0.62472900 1.0
O O114 1 0.32256000 0.80336000 0.12582800 1.0
O O115 1 0.32266600 0.79252200 0.62769600 1.0
O O116 1 0.81903700 0.31934100 0.14068200 1.0
O O117 1 0.82307800 0.29439000 0.62287000 1.0
O O118 1 0.81847800 0.79406900 0.12525600 1.0
O O119 1 0.82243700 0.79158400 0.62522300 1.0
O O120 1 0.19574200 0.21246100 0.36091700 1.0
O O121 1 0.19345200 0.20577900 0.87409300 1.0
O O122 1 0.19376600 0.70275200 0.34882900 1.0
O O123 1 0.19816800 0.70288100 0.87591000 1.0
O O124 1 0.70537200 0.20818200 0.37718800 1.0
O O125 1 0.69713500 0.20694700 0.87326500 1.0
O O126 1 0.70325600 0.70403000 0.35811500 1.0
O O127 1 0.69670800 0.70104000 0.87462800 1.0
O O128 1 0.44098100 0.07471400 0.26034000 1.0
O O129 1 0.42552400 0.07417700 0.74816600 1.0
O O130 1 0.46585100 0.55582000 0.26001500 1.0
O O131 1 0.42576600 0.57506500 0.75029400 1.0
O O132 1 0.95814000 0.05873500 0.26143000 1.0
O O133 1 0.92426200 0.07443900 0.74665400 1.0
O O134 1 0.94880600 0.55880400 0.25287600 1.0
O O135 1 0.92661000 0.57422100 0.74931500 1.0
O O136 1 0.18270000 0.43940300 0.25039300 1.0
O O137 1 0.17432100 0.42339100 0.74871300 1.0
O O138 1 0.19277100 0.95319400 0.26008700 1.0
O O139 1 0.17758200 0.92630000 0.75079700 1.0
O O140 1 0.66586000 0.41065200 0.24949000 1.0
O O141 1 0.67566400 0.42435800 0.74710100 1.0
O O142 1 0.68342000 0.93398600 0.24992700 1.0
O O143 1 0.67428600 0.92495300 0.74998700 1.0
