BaSr7Ti8O20
高熵材料 HEAMP-ID: mp-1099682 · 空间群: P1 (#1)
基础信息
化学式
BaSr7Ti8O20
MP-ID
mp-1099682
元素数
4
位点数
144
密度
4.7741
g/cm³
体积
2,022.35
ų
晶胞参数 a
11.3148
Å
晶胞参数 b
11.2830
Å
晶胞参数 c
17.7347
Å
α 角
108.57
°
β 角
108.46
°
γ 角
90.12
°
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 |
|---|---|---|---|
| 5.58 | 15.8410 | 6.2 | (0,0,1) |
| 11.17 | 7.9205 | 23.8 | (0,0,2) |
| 16.67 | 5.3166 | 1.7 | (0,2,-2) |
| 16.69 | 5.3125 | 3.4 | (0,2,0) |
| 22.23 | 3.9988 | 10.5 | (2,-2,0) |
| 22.28 | 3.9907 | 10.6 | (2,2,-2) |
| 22.45 | 3.9603 | 14.8 | (0,0,4) |
| 23.06 | 3.8575 | 2.1 | (0,2,-4) |
| 23.08 | 3.8528 | 4.0 | (0,2,2) |
| 24.92 | 3.5728 | 1.2 | (2,-2,2) |
| 24.97 | 3.5665 | 1.9 | (2,-2,-2) |
| 24.98 | 3.5646 | 1.2 | (2,2,0) |
| 24.99 | 3.5632 | 1.9 | (2,2,-4) |
| 31.63 | 2.8287 | 100.0 | (4,0,-2) |
| 31.72 | 2.8208 | 95.0 | (0,4,-2) |
| 31.77 | 2.8170 | 81.5 | (2,-2,4) |
| 31.83 | 2.8117 | 81.2 | (2,2,2) |
| 31.84 | 2.8108 | 81.0 | (2,-2,-4) |
| 31.84 | 2.8103 | 81.3 | (2,2,-6) |
| 32.39 | 2.7638 | 2.3 | (0,2,-6) |
| 32.43 | 2.7610 | 1.7 | (0,2,4) |
| 33.96 | 2.6402 | 2.0 | (0,0,6) |
| 39.10 | 2.3039 | 21.8 | (4,0,2) |
| 39.17 | 2.2998 | 21.7 | (4,0,-6) |
能量属性
形成能/原子
-3.25606
eV/atom
能量/原子
-8.14187
eV/atom
凸包距离
0.0696
eV/atom
未修正能量
-7.7602
eV/atom
体积/原子
14.04
ų
c/a 比
1.5674
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
6.3343
μB
磁有序
FM
磁性位点数
21
磁化强度/体积
0.003130
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
1.0788
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9688
J/mol·K
Ω 参数
0.0630
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.923%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1106
越小混合越稳定
VEC
3.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-98.765
kJ/mol 且负值为放热混合
熵归一化
0.7782
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-1099682
参考引用
The crystal structure and related material properties of BaSr7Ti8O20 were obtained from the Materials Project database (MP-ID: mp-1099682, 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_BaSr7Ti8O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.31480917
_cell_length_b 11.28303937
_cell_length_c 17.73465673
_cell_angle_alpha 108.57492331
_cell_angle_beta 108.46045412
_cell_angle_gamma 90.11645561
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Ti8O20
_chemical_formula_sum 'Ba4 Sr28 Ti32 O80'
_cell_volume 2022.34947669
_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 0.30817900 0.06096200 0.12220200 1.0
Ba Ba1 1 0.30721200 0.56285000 0.12201500 1.0
Ba Ba2 1 0.80814500 0.06283000 0.12144000 1.0
Ba Ba3 1 0.05801300 0.80914400 0.12168200 1.0
Sr Sr4 1 0.30464300 0.05761300 0.61256300 1.0
Sr Sr5 1 0.30566200 0.56255800 0.61501400 1.0
Sr Sr6 1 0.80467900 0.06252100 0.61454600 1.0
Sr Sr7 1 0.80581900 0.55641100 0.11349700 1.0
Sr Sr8 1 0.80564400 0.56089800 0.61488300 1.0
Sr Sr9 1 0.19136600 0.44092200 0.38538900 1.0
Sr Sr10 1 0.19183000 0.44163400 0.88602500 1.0
Sr Sr11 1 0.18999200 0.93812300 0.38263900 1.0
Sr Sr12 1 0.18997000 0.93829800 0.88437800 1.0
Sr Sr13 1 0.69046800 0.44240200 0.38465200 1.0
Sr Sr14 1 0.68944100 0.43819000 0.88301200 1.0
Sr Sr15 1 0.68954800 0.93876600 0.38288100 1.0
Sr Sr16 1 0.68982500 0.93893600 0.88454800 1.0
Sr Sr17 1 0.05423800 0.30639200 0.11416500 1.0
Sr Sr18 1 0.05576500 0.30471800 0.61359300 1.0
Sr Sr19 1 0.05628100 0.80371100 0.61614500 1.0
Sr Sr20 1 0.55579100 0.30835400 0.11456500 1.0
Sr Sr21 1 0.55699600 0.30308700 0.61420200 1.0
Sr Sr22 1 0.55640000 0.80415500 0.11626900 1.0
Sr Sr23 1 0.55589400 0.80318900 0.61477100 1.0
Sr Sr24 1 0.43828900 0.19053300 0.38437800 1.0
Sr Sr25 1 0.44109000 0.19472900 0.88493000 1.0
Sr Sr26 1 0.44028000 0.69521600 0.38457100 1.0
Sr Sr27 1 0.44047800 0.69690100 0.88403600 1.0
Sr Sr28 1 0.94189600 0.19637500 0.38439600 1.0
Sr Sr29 1 0.93908400 0.19560200 0.88286100 1.0
Sr Sr30 1 0.94231900 0.69523600 0.38751600 1.0
Sr Sr31 1 0.94153400 0.69665000 0.88518900 1.0
Ti Ti32 1 0.99648400 0.00008300 0.99762800 1.0
Ti Ti33 1 0.99790100 0.99947700 0.49943900 1.0
Ti Ti34 1 0.99596300 0.49801300 0.99774500 1.0
Ti Ti35 1 0.99873900 0.50061400 0.50088700 1.0
Ti Ti36 1 0.49662800 0.99990100 0.99844900 1.0
Ti Ti37 1 0.49828800 0.99886600 0.49943700 1.0
Ti Ti38 1 0.49825700 0.49992000 0.99888600 1.0
Ti Ti39 1 0.49875800 0.49875900 0.50016000 1.0
Ti Ti40 1 0.24743500 0.24936700 0.99854300 1.0
Ti Ti41 1 0.24810000 0.24993100 0.49944200 1.0
Ti Ti42 1 0.24844700 0.75025600 0.99881300 1.0
Ti Ti43 1 0.24835300 0.74991400 0.50015900 1.0
Ti Ti44 1 0.74692700 0.25020700 0.99831100 1.0
Ti Ti45 1 0.74911800 0.25069900 0.49946800 1.0
Ti Ti46 1 0.74589600 0.74804000 0.99789600 1.0
Ti Ti47 1 0.74924800 0.75096300 0.50050400 1.0
Ti Ti48 1 0.11878600 0.11584500 0.25262900 1.0
Ti Ti49 1 0.11436900 0.10957900 0.74910000 1.0
Ti Ti50 1 0.11938000 0.61170700 0.25162800 1.0
Ti Ti51 1 0.11332000 0.61111200 0.74974800 1.0
Ti Ti52 1 0.62428600 0.11206200 0.25219700 1.0
Ti Ti53 1 0.61744400 0.11015400 0.74879400 1.0
Ti Ti54 1 0.62027900 0.61223800 0.25167600 1.0
Ti Ti55 1 0.61244600 0.61291000 0.74904000 1.0
Ti Ti56 1 0.36961300 0.38804300 0.25210400 1.0
Ti Ti57 1 0.36506500 0.38932500 0.74900500 1.0
Ti Ti58 1 0.37322800 0.88795900 0.25330600 1.0
Ti Ti59 1 0.36651300 0.88939400 0.74944800 1.0
Ti Ti60 1 0.86986700 0.39349400 0.25148700 1.0
Ti Ti61 1 0.86194900 0.38899200 0.74911900 1.0
Ti Ti62 1 0.86974800 0.88253400 0.25166600 1.0
Ti Ti63 1 0.86644900 0.88729900 0.74923800 1.0
O O64 1 0.11827300 0.12066200 0.49123600 1.0
O O65 1 0.11879300 0.12271200 0.99265800 1.0
O O66 1 0.12071100 0.62284300 0.49555700 1.0
O O67 1 0.11951000 0.62088900 0.99303700 1.0
O O68 1 0.61922300 0.12198700 0.49183700 1.0
O O69 1 0.61898300 0.12383900 0.99422800 1.0
O O70 1 0.61835400 0.62064800 0.49098400 1.0
O O71 1 0.61906700 0.62047700 0.99272600 1.0
O O72 1 0.12116700 0.37377100 0.00158500 1.0
O O73 1 0.12694400 0.37904500 0.50764700 1.0
O O74 1 0.12292200 0.87580300 0.00078500 1.0
O O75 1 0.12637000 0.87828900 0.50616400 1.0
O O76 1 0.62381300 0.37697400 0.00324100 1.0
O O77 1 0.62670400 0.37809600 0.50586300 1.0
O O78 1 0.62162700 0.87459600 0.00351700 1.0
O O79 1 0.62702100 0.87838400 0.50656500 1.0
O O80 1 0.36887400 0.12078500 0.49283600 1.0
O O81 1 0.36983200 0.12314000 0.99277000 1.0
O O82 1 0.37021100 0.62120400 0.49429500 1.0
O O83 1 0.37188800 0.62308400 0.99383200 1.0
O O84 1 0.86996800 0.12175300 0.49341100 1.0
O O85 1 0.86962200 0.12427400 0.99272900 1.0
O O86 1 0.87031600 0.62232600 0.49522400 1.0
O O87 1 0.86720900 0.61973100 0.99184700 1.0
O O88 1 0.37565300 0.37566000 0.00288100 1.0
O O89 1 0.37786700 0.37858800 0.50944200 1.0
O O90 1 0.37497300 0.87585900 0.00212100 1.0
O O91 1 0.37661700 0.87714500 0.50674500 1.0
O O92 1 0.87175100 0.37584200 0.00065400 1.0
O O93 1 0.87758100 0.37860800 0.50727100 1.0
O O94 1 0.87161600 0.87595800 0.00098200 1.0
O O95 1 0.87876000 0.87958000 0.51036200 1.0
O O96 1 0.06234600 0.08055900 0.13074600 1.0
O O97 1 0.06571800 0.08459300 0.63001800 1.0
O O98 1 0.05485100 0.56807800 0.12836800 1.0
O O99 1 0.06263200 0.58027700 0.62943200 1.0
O O100 1 0.56210000 0.08187000 0.13142800 1.0
O O101 1 0.56109100 0.08101200 0.62844000 1.0
O O102 1 0.56791100 0.57658200 0.13039700 1.0
O O103 1 0.56487800 0.58120500 0.62888500 1.0
O O104 1 0.42882400 0.41362100 0.37114200 1.0
O O105 1 0.43128400 0.41893800 0.86842800 1.0
O O106 1 0.43380000 0.91794500 0.37327300 1.0
O O107 1 0.43254900 0.92363000 0.87002200 1.0
O O108 1 0.93328500 0.42382100 0.37206700 1.0
O O109 1 0.93245800 0.42132900 0.86857300 1.0
O O110 1 0.92951200 0.91413600 0.37187200 1.0
O O111 1 0.93030000 0.92256200 0.86921400 1.0
O O112 1 0.31279000 0.30559300 0.12999500 1.0
O O113 1 0.31030500 0.29403500 0.63001200 1.0
O O114 1 0.31641100 0.80872700 0.13013800 1.0
O O115 1 0.31068600 0.79943300 0.62910500 1.0
O O116 1 0.81310600 0.31110400 0.12870700 1.0
O O117 1 0.81186800 0.29919600 0.62847500 1.0
O O118 1 0.80966700 0.79649200 0.13001500 1.0
O O119 1 0.80823900 0.79650900 0.62918800 1.0
O O120 1 0.18443000 0.20778300 0.37279300 1.0
O O121 1 0.18201600 0.20055400 0.86799500 1.0
O O122 1 0.18207500 0.69866400 0.37241100 1.0
O O123 1 0.18312300 0.69728300 0.86967500 1.0
O O124 1 0.68873600 0.20722900 0.37058300 1.0
O O125 1 0.67794100 0.19862800 0.86889100 1.0
O O126 1 0.69096200 0.70296700 0.37149200 1.0
O O127 1 0.67981200 0.69791900 0.86888800 1.0
O O128 1 0.49979800 0.00721500 0.25853800 1.0
O O129 1 0.47102400 0.02062500 0.74754300 1.0
O O130 1 0.49068400 0.51058700 0.25787600 1.0
O O131 1 0.47284000 0.51680800 0.74719700 1.0
O O132 1 0.99777900 0.00300300 0.25713200 1.0
O O133 1 0.97274500 0.01628100 0.74718700 1.0
O O134 1 0.97471500 0.52485600 0.25333500 1.0
O O135 1 0.97253100 0.51900300 0.74841500 1.0
O O136 1 0.23271500 0.49038100 0.25256400 1.0
O O137 1 0.22300200 0.47922900 0.74857100 1.0
O O138 1 0.24919300 0.00531600 0.25789700 1.0
O O139 1 0.22225700 0.98034900 0.74910900 1.0
O O140 1 0.72396800 0.47277500 0.25122600 1.0
O O141 1 0.72278800 0.47959800 0.74830700 1.0
O O142 1 0.74186500 0.99293600 0.25186400 1.0
O O143 1 0.72211400 0.98064300 0.74863300 1.0
