Ba3Sr5Ti7MnO20
高熵材料 HEAMP-ID: mp-1076186 · 空间群: P1 (#1)
基础信息
化学式
Ba3Sr5Ti7MnO20
MP-ID
mp-1076186
元素数
5
位点数
144
密度
4.9488
g/cm³
体积
2,093.90
ų
晶胞参数 a
11.4185
Å
晶胞参数 b
11.4594
Å
晶胞参数 c
17.9436
Å
α 角
108.72
°
β 角
108.61
°
γ 角
89.96
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.52 | 16.0024 | 21.6 | (0,0,1) |
| 11.06 | 8.0012 | 22.7 | (0,0,2) |
| 16.42 | 5.3970 | 1.7 | (0,2,-2) |
| 16.44 | 5.3917 | 3.2 | (0,2,0) |
| 16.62 | 5.3341 | 2.3 | (0,0,3) |
| 21.97 | 4.0455 | 18.0 | (2,2,-2) |
| 21.98 | 4.0430 | 18.3 | (2,-2,0) |
| 22.22 | 4.0006 | 18.2 | (0,0,4) |
| 22.68 | 3.9206 | 2.0 | (2,2,-1) |
| 22.68 | 3.9203 | 1.9 | (2,-2,1) |
| 22.76 | 3.9072 | 3.0 | (0,2,-4) |
| 22.79 | 3.9012 | 4.8 | (0,2,2) |
| 24.64 | 3.6127 | 2.1 | (2,2,-4) |
| 24.67 | 3.6093 | 1.2 | (2,-2,2) |
| 24.68 | 3.6079 | 1.3 | (2,2,0) |
| 24.68 | 3.6078 | 2.2 | (2,-2,-2) |
| 27.68 | 3.2229 | 1.9 | (2,-2,3) |
| 27.70 | 3.2208 | 1.9 | (2,2,1) |
| 27.88 | 3.2005 | 3.1 | (0,0,5) |
| 31.22 | 2.8649 | 93.4 | (0,4,-2) |
| 31.34 | 2.8546 | 100.0 | (4,0,-2) |
| 31.42 | 2.8470 | 76.0 | (2,2,-6) |
| 31.45 | 2.8445 | 74.9 | (2,-2,4) |
| 31.47 | 2.8430 | 75.6 | (2,-2,-4) |
能量属性
形成能/原子
-3.19381
eV/atom
能量/原子
-8.12739
eV/atom
凸包距离
0.1215
eV/atom
未修正能量
-7.6994
eV/atom
体积/原子
14.54
ų
c/a 比
1.5715
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
30.9428
μB
磁有序
FM
磁性位点数
27
磁化强度/体积
0.014780
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2258
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.1910
J/mol·K
Ω 参数
0.0799
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.772%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1150
越小混合越稳定
VEC
3.639
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-86.593
kJ/mol 且负值为放热混合
熵归一化
0.7616
固溶体倾向
0
相趋势
AM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1076186
参考引用
The crystal structure and related material properties of Ba3Sr5Ti7MnO20 were obtained from the Materials Project database (MP-ID: mp-1076186, database version v2026.04.13).
文献引用
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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ba3Sr5Ti7MnO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.41850544
_cell_length_b 11.45944412
_cell_length_c 17.94359774
_cell_angle_alpha 108.71691846
_cell_angle_beta 108.60823541
_cell_angle_gamma 89.96477694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr5Ti7MnO20
_chemical_formula_sum 'Ba12 Sr20 Ti28 Mn4 O80'
_cell_volume 2093.90231870
_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 0.30949600 0.06091500 0.12208400 1.0
Ba Ba1 1 0.31032700 0.56354000 0.12265000 1.0
Ba Ba2 1 0.80805700 0.06191400 0.12366000 1.0
Ba Ba3 1 0.80551400 0.56132400 0.12014700 1.0
Ba Ba4 1 0.18869700 0.93741300 0.37932800 1.0
Ba Ba5 1 0.19212800 0.93624200 0.88479700 1.0
Ba Ba6 1 0.68729100 0.43394700 0.88009200 1.0
Ba Ba7 1 0.05892800 0.31092700 0.12337500 1.0
Ba Ba8 1 0.05882400 0.81035600 0.12125500 1.0
Ba Ba9 1 0.55910700 0.30928500 0.12281600 1.0
Ba Ba10 1 0.55870700 0.80903600 0.12097200 1.0
Ba Ba11 1 0.93895100 0.69938900 0.88353100 1.0
Sr Sr12 1 0.30343800 0.06013100 0.60452500 1.0
Sr Sr13 1 0.30617100 0.56134900 0.60881500 1.0
Sr Sr14 1 0.80260300 0.05616800 0.60546100 1.0
Sr Sr15 1 0.80037700 0.56773500 0.60546500 1.0
Sr Sr16 1 0.19461500 0.44316700 0.38695200 1.0
Sr Sr17 1 0.19288700 0.43836100 0.88826100 1.0
Sr Sr18 1 0.69132500 0.43755100 0.38450000 1.0
Sr Sr19 1 0.69099900 0.94219400 0.38350600 1.0
Sr Sr20 1 0.69535600 0.94511900 0.89461800 1.0
Sr Sr21 1 0.05344500 0.29868600 0.60810700 1.0
Sr Sr22 1 0.05646000 0.79155500 0.60461500 1.0
Sr Sr23 1 0.55165400 0.29384700 0.60775900 1.0
Sr Sr24 1 0.55062600 0.79513500 0.60223400 1.0
Sr Sr25 1 0.44016200 0.19311700 0.38395100 1.0
Sr Sr26 1 0.44375100 0.19882600 0.89233800 1.0
Sr Sr27 1 0.43967600 0.69481100 0.38298700 1.0
Sr Sr28 1 0.44527400 0.69984100 0.88930100 1.0
Sr Sr29 1 0.94476700 0.19612000 0.38623200 1.0
Sr Sr30 1 0.94668600 0.20032700 0.89244200 1.0
Sr Sr31 1 0.94207000 0.69233500 0.38509100 1.0
Ti Ti32 1 0.99880000 0.00406800 0.00292000 1.0
Ti Ti33 1 0.99825200 0.99788000 0.49753900 1.0
Ti Ti34 1 0.00277100 0.50204800 0.00694300 1.0
Ti Ti35 1 0.00287100 0.49945900 0.50213200 1.0
Ti Ti36 1 0.49905200 0.99870000 0.99826300 1.0
Ti Ti37 1 0.50111600 0.99688300 0.49652100 1.0
Ti Ti38 1 0.49416800 0.49567100 0.99325100 1.0
Ti Ti39 1 0.50180100 0.49934100 0.50140800 1.0
Ti Ti40 1 0.25170800 0.25350400 0.00565900 1.0
Ti Ti41 1 0.25255100 0.25348400 0.50289000 1.0
Ti Ti42 1 0.24855600 0.74649600 0.99701100 1.0
Ti Ti43 1 0.25177300 0.74994200 0.50038500 1.0
Ti Ti44 1 0.74975200 0.24880100 0.00110500 1.0
Ti Ti45 1 0.74966100 0.24856900 0.49630400 1.0
Ti Ti46 1 0.74618000 0.74951200 0.99648700 1.0
Ti Ti47 1 0.74967800 0.75145200 0.49630400 1.0
Ti Ti48 1 0.12370700 0.11626800 0.25452600 1.0
Ti Ti49 1 0.10695100 0.08860500 0.74445400 1.0
Ti Ti50 1 0.12532700 0.60965300 0.25496600 1.0
Ti Ti51 1 0.61941500 0.11326500 0.25396600 1.0
Ti Ti52 1 0.60169700 0.08927500 0.74785700 1.0
Ti Ti53 1 0.62158800 0.61308600 0.25437700 1.0
Ti Ti54 1 0.37787600 0.38951700 0.25615100 1.0
Ti Ti55 1 0.37048300 0.89051000 0.25240600 1.0
Ti Ti56 1 0.87096200 0.39404700 0.25525200 1.0
Ti Ti57 1 0.85708900 0.40572200 0.74048000 1.0
Ti Ti58 1 0.87206200 0.89245100 0.25396600 1.0
Ti Ti59 1 0.84695600 0.90976800 0.74796100 1.0
Mn Mn60 1 0.11874100 0.58705900 0.74668000 1.0
Mn Mn61 1 0.60198500 0.60672200 0.74615300 1.0
Mn Mn62 1 0.35441400 0.40213000 0.74729200 1.0
Mn Mn63 1 0.36943400 0.90249500 0.74664500 1.0
O O64 1 0.12111700 0.12506400 0.49431400 1.0
O O65 1 0.12023700 0.12559600 0.99485600 1.0
O O66 1 0.12227200 0.62166700 0.49186400 1.0
O O67 1 0.12157400 0.61958900 0.99457100 1.0
O O68 1 0.62484200 0.12302100 0.49521100 1.0
O O69 1 0.62139600 0.12199800 0.99653800 1.0
O O70 1 0.62175200 0.62075200 0.48897000 1.0
O O71 1 0.61975300 0.62363900 0.99506700 1.0
O O72 1 0.12278500 0.37353700 0.99923300 1.0
O O73 1 0.13034600 0.37790600 0.50651400 1.0
O O74 1 0.12373900 0.87480000 0.00126300 1.0
O O75 1 0.12994600 0.87825300 0.51003000 1.0
O O76 1 0.62333000 0.37254300 0.00105200 1.0
O O77 1 0.63270500 0.37919800 0.51108000 1.0
O O78 1 0.62554700 0.87621000 0.00312300 1.0
O O79 1 0.62870100 0.87770700 0.50437800 1.0
O O80 1 0.37585500 0.12158700 0.49329300 1.0
O O81 1 0.37119200 0.12288200 0.99393300 1.0
O O82 1 0.37126100 0.61814600 0.48875500 1.0
O O83 1 0.37222100 0.62008500 0.99517500 1.0
O O84 1 0.87141200 0.12008900 0.49238300 1.0
O O85 1 0.87148800 0.12435500 0.99752600 1.0
O O86 1 0.87364800 0.62270100 0.49427500 1.0
O O87 1 0.87198100 0.62089800 0.99484300 1.0
O O88 1 0.37399100 0.37528400 0.00116800 1.0
O O89 1 0.38147200 0.37998100 0.50746800 1.0
O O90 1 0.37690800 0.87540900 0.00193800 1.0
O O91 1 0.37880300 0.87574800 0.50437600 1.0
O O92 1 0.87477000 0.37293700 0.99822900 1.0
O O93 1 0.88011100 0.38067100 0.50927500 1.0
O O94 1 0.87249800 0.87941000 0.00339000 1.0
O O95 1 0.88138600 0.88019800 0.50993600 1.0
O O96 1 0.06318900 0.07434300 0.13204700 1.0
O O97 1 0.07219400 0.09680200 0.63808200 1.0
O O98 1 0.06212500 0.56616900 0.12985700 1.0
O O99 1 0.07664800 0.58546000 0.62664300 1.0
O O100 1 0.56438100 0.07168400 0.13244000 1.0
O O101 1 0.57299400 0.07614400 0.63366300 1.0
O O102 1 0.56641600 0.57472800 0.13500400 1.0
O O103 1 0.56844700 0.58950300 0.62373400 1.0
O O104 1 0.43762400 0.41359000 0.37338900 1.0
O O105 1 0.43754300 0.42031800 0.87341100 1.0
O O106 1 0.44117300 0.92028900 0.37258400 1.0
O O107 1 0.44245100 0.92259000 0.86949000 1.0
O O108 1 0.93770500 0.41676700 0.37339500 1.0
O O109 1 0.93337500 0.39389100 0.84521500 1.0
O O110 1 0.93261400 0.91482400 0.37316500 1.0
O O111 1 0.92237400 0.93303800 0.86393200 1.0
O O112 1 0.31290600 0.31062900 0.13073200 1.0
O O113 1 0.32408400 0.29163100 0.62433900 1.0
O O114 1 0.31563200 0.80992200 0.13078800 1.0
O O115 1 0.32652000 0.79191800 0.62631600 1.0
O O116 1 0.81416500 0.31115900 0.13275300 1.0
O O117 1 0.83247800 0.28371000 0.63908300 1.0
O O118 1 0.81519400 0.80921300 0.13333300 1.0
O O119 1 0.81336700 0.80574300 0.63434800 1.0
O O120 1 0.18822100 0.20831400 0.37295400 1.0
O O121 1 0.18461200 0.19650200 0.85269800 1.0
O O122 1 0.18295700 0.69794100 0.37341100 1.0
O O123 1 0.19315300 0.69276300 0.87099700 1.0
O O124 1 0.68858300 0.20499700 0.37496300 1.0
O O125 1 0.68447300 0.17873000 0.86490800 1.0
O O126 1 0.69047500 0.71065700 0.37248700 1.0
O O127 1 0.68593400 0.70288600 0.87240900 1.0
O O128 1 0.49365500 0.01675900 0.26032400 1.0
O O129 1 0.43939100 0.07554300 0.74692200 1.0
O O130 1 0.49282800 0.51390500 0.26113800 1.0
O O131 1 0.42851000 0.56764700 0.74809500 1.0
O O132 1 0.99390400 0.01365800 0.25975600 1.0
O O133 1 0.94844000 0.04665300 0.74685600 1.0
O O134 1 0.98569000 0.51847300 0.25788800 1.0
O O135 1 0.93348000 0.54205000 0.73631800 1.0
O O136 1 0.24005000 0.49089800 0.25901800 1.0
O O137 1 0.17664600 0.41940700 0.74720100 1.0
O O138 1 0.24810100 0.00366600 0.25573900 1.0
O O139 1 0.18761000 0.94963000 0.73789800 1.0
O O140 1 0.74058400 0.49446600 0.26193300 1.0
O O141 1 0.70137400 0.44864400 0.73754500 1.0
O O142 1 0.74295700 0.99727100 0.26024500 1.0
O O143 1 0.67998400 0.93556700 0.74640200 1.0
