B11(Pb2O9)3
传统材料 TRAMP-ID: mp-1199204 · 空间群: P3_2 (#145)
基础信息
化学式
B11(Pb2O9)3
MP-ID
mp-1199204
元素数
3
位点数
132
密度
5.4553
g/cm³
体积
1,638.34
ų
晶胞参数 a
11.9172
Å
晶胞参数 b
11.9172
Å
晶胞参数 c
13.3205
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3_2
点群
3
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-2.09812
eV/atom
能量/原子
-7.31049
eV/atom
凸包距离
0.1785
eV/atom
未修正能量
-6.8889
eV/atom
体积/原子
12.41
ų
c/a 比
1.1178
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
27.4999
μB
磁有序
FM
磁性位点数
33
磁化强度/体积
0.016790
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.614
元素家族
N/A
溶质分数
0.386
间隙分数
0.250
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.471
家族
Interstitial Alloy
基质元素
O · 0.614
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-1199204
参考引用
The crystal structure and related material properties of B11(Pb2O9)3 were obtained from the Materials Project database (MP-ID: mp-1199204, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_B11(Pb2O9)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.91723900
_cell_length_b 11.91723900
_cell_length_c 13.32052900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000552
_symmetry_Int_Tables_number 1
_chemical_formula_structural B11(Pb2O9)3
_chemical_formula_sum 'B33 Pb18 O81'
_cell_volume 1638.33752254
_cell_formula_units_Z 3
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
B B0 1 0.87484600 0.14953900 0.76958700 1.0
B B1 1 0.85046100 0.72530700 0.43625300 1.0
B B2 1 0.27469300 0.12515400 0.10292000 1.0
B B3 1 0.93818500 0.00560800 0.88073800 1.0
B B4 1 0.99439200 0.93257700 0.54740500 1.0
B B5 1 0.06742300 0.06181500 0.21407200 1.0
B B6 1 0.03709200 0.07117900 0.70434200 1.0
B B7 1 0.92882100 0.96591400 0.37100900 1.0
B B8 1 0.03408600 0.96290800 0.03767500 1.0
B B9 1 0.21650500 0.10686000 0.58739600 1.0
B B10 1 0.89314000 0.10964500 0.25406200 1.0
B B11 1 0.89035500 0.78349500 0.92072900 1.0
B B12 1 0.19214600 0.39645400 0.43274700 1.0
B B13 1 0.60354600 0.79569200 0.09941400 1.0
B B14 1 0.20430800 0.80785400 0.76608100 1.0
B B15 1 0.36440100 0.63216200 0.49423900 1.0
B B16 1 0.36783800 0.73223900 0.16090500 1.0
B B17 1 0.26776100 0.63559900 0.82757200 1.0
B B18 1 0.26283800 0.59892400 0.31969300 1.0
B B19 1 0.40107600 0.66391400 0.98636000 1.0
B B20 1 0.33608600 0.73716200 0.65302600 1.0
B B21 1 0.22375100 0.77793400 0.27145000 1.0
B B22 1 0.22206600 0.44581600 0.93811700 1.0
B B23 1 0.55418400 0.77624900 0.60478400 1.0
B B24 1 0.54779800 0.04293800 0.42461900 1.0
B B25 1 0.95706200 0.50486000 0.09128600 1.0
B B26 1 0.49514000 0.45220200 0.75795200 1.0
B B27 1 0.70296500 0.27539600 0.49126300 1.0
B B28 1 0.72460400 0.42756900 0.15793000 1.0
B B29 1 0.57243100 0.29703500 0.82459600 1.0
B B30 1 0.89492800 0.44730300 0.59693500 1.0
B B31 1 0.55269700 0.44762500 0.26360100 1.0
B B32 1 0.55237500 0.10507200 0.93026800 1.0
Pb Pb33 1 0.80411700 0.05789700 0.55943000 1.0
Pb Pb34 1 0.94210300 0.74622000 0.22609600 1.0
Pb Pb35 1 0.25378000 0.19588300 0.89276300 1.0
Pb Pb36 1 0.92717700 0.20539800 0.01935900 1.0
Pb Pb37 1 0.79460200 0.72177900 0.68602500 1.0
Pb Pb38 1 0.27822100 0.07282300 0.35269200 1.0
Pb Pb39 1 0.46607200 0.08319800 0.63046900 1.0
Pb Pb40 1 0.91680200 0.38287400 0.29713500 1.0
Pb Pb41 1 0.61712600 0.53392800 0.96380200 1.0
Pb Pb42 1 0.48729400 0.40395000 0.50875700 1.0
Pb Pb43 1 0.59605000 0.08334500 0.17542400 1.0
Pb Pb44 1 0.91665500 0.51270600 0.84209100 1.0
Pb Pb45 1 0.14948200 0.40328400 0.66344600 1.0
Pb Pb46 1 0.59671600 0.74619800 0.33011300 1.0
Pb Pb47 1 0.25380200 0.85051800 0.99677900 1.0
Pb Pb48 1 0.12507600 0.72718200 0.50880900 1.0
Pb Pb49 1 0.27281800 0.39789400 0.17547600 1.0
Pb Pb50 1 0.60210600 0.87492400 0.84214200 1.0
O O51 1 0.74663500 0.09871400 0.72353000 1.0
O O52 1 0.90128600 0.64792100 0.39019600 1.0
O O53 1 0.35207900 0.25336500 0.05686300 1.0
O O54 1 0.90837200 0.28271700 0.78850400 1.0
O O55 1 0.71728300 0.62565500 0.45517000 1.0
O O56 1 0.37434500 0.09162800 0.12183700 1.0
O O57 1 0.86532700 0.07349800 0.86057700 1.0
O O58 1 0.92650200 0.79183000 0.52724300 1.0
O O59 1 0.20817000 0.13467300 0.19391000 1.0
O O60 1 0.96659600 0.14520600 0.69387000 1.0
O O61 1 0.85479400 0.82139000 0.36053600 1.0
O O62 1 0.17861000 0.03340400 0.02720300 1.0
O O63 1 0.98404400 0.03640800 0.98432000 1.0
O O64 1 0.96359200 0.94763600 0.65098700 1.0
O O65 1 0.05236400 0.01595600 0.31765300 1.0
O O66 1 0.85447200 0.86230900 0.86764200 1.0
O O67 1 0.13769100 0.99216300 0.53430900 1.0
O O68 1 0.00783700 0.14552800 0.20097500 1.0
O O69 1 0.05006000 0.05089700 0.81175200 1.0
O O70 1 0.94910300 0.99916300 0.47841800 1.0
O O71 1 0.00083700 0.94994000 0.14508500 1.0
O O72 1 0.16771900 0.15007400 0.66206400 1.0
O O73 1 0.84992600 0.01764600 0.32873100 1.0
O O74 1 0.98235400 0.83228100 0.99539700 1.0
O O75 1 0.34630300 0.17377300 0.56367400 1.0
O O76 1 0.82622700 0.17253000 0.23034100 1.0
O O77 1 0.82747000 0.65369700 0.89700800 1.0
O O78 1 0.23292600 0.30191200 0.41295500 1.0
O O79 1 0.69808800 0.93101400 0.07962200 1.0
O O80 1 0.06898600 0.76707400 0.74628800 1.0
O O81 1 0.06917200 0.30802500 0.47945800 1.0
O O82 1 0.69197500 0.76114800 0.14612500 1.0
O O83 1 0.23885200 0.93082800 0.81279200 1.0
O O84 1 0.28286200 0.48917700 0.50889400 1.0
O O85 1 0.51082300 0.79368500 0.17556100 1.0
O O86 1 0.20631500 0.71713800 0.84222700 1.0
O O87 1 0.17910100 0.45903300 0.34203000 1.0
O O88 1 0.54096700 0.72006800 0.00869700 1.0
O O89 1 0.27993200 0.82089900 0.67536400 1.0
O O90 1 0.30246000 0.69355200 0.54878200 1.0
O O91 1 0.30644800 0.60890800 0.21544900 1.0
O O92 1 0.39109200 0.69754000 0.88211500 1.0
O O93 1 0.49702600 0.67968600 0.53320700 1.0
O O94 1 0.32031400 0.81734000 0.19987400 1.0
O O95 1 0.18266000 0.50297400 0.86654100 1.0
O O96 1 0.37496000 0.65976000 0.38695100 1.0
O O97 1 0.34024000 0.71520000 0.05361700 1.0
O O98 1 0.28480000 0.62504000 0.72028400 1.0
O O99 1 0.18611700 0.66711200 0.32985700 1.0
O O100 1 0.33288800 0.51900400 0.99652300 1.0
O O101 1 0.48099600 0.81388300 0.66319000 1.0
O O102 1 0.16134500 0.84745500 0.28760800 1.0
O O103 1 0.15254500 0.31389000 0.95427500 1.0
O O104 1 0.68611000 0.83865500 0.62094100 1.0
O O105 1 0.57272200 0.94086300 0.39655200 1.0
O O106 1 0.05913700 0.63185900 0.06321900 1.0
O O107 1 0.36814100 0.42727800 0.72988600 1.0
O O108 1 0.54170200 0.11879400 0.33983900 1.0
O O109 1 0.88120600 0.42290800 0.00650500 1.0
O O110 1 0.57709200 0.45829800 0.67317200 1.0
O O111 1 0.41698200 0.97712400 0.46680800 1.0
O O112 1 0.02287600 0.43985800 0.13347400 1.0
O O113 1 0.56014200 0.58301800 0.80014100 1.0
O O114 1 0.64624900 0.13113400 0.50106100 1.0
O O115 1 0.86886600 0.51511500 0.16772700 1.0
O O116 1 0.48488500 0.35375100 0.83439400 1.0
O O117 1 0.60843600 0.30612400 0.52670900 1.0
O O118 1 0.69387600 0.30231300 0.19337500 1.0
O O119 1 0.69768700 0.39156400 0.86004200 1.0
O O120 1 0.71498600 0.31600900 0.38600000 1.0
O O121 1 0.68399100 0.39897600 0.05266600 1.0
O O122 1 0.60102400 0.28501400 0.71933300 1.0
O O123 1 0.82878800 0.33754100 0.54097900 1.0
O O124 1 0.66245900 0.49124700 0.20764600 1.0
O O125 1 0.50875300 0.17121200 0.87431300 1.0
O O126 1 0.02914200 0.51732700 0.59540100 1.0
O O127 1 0.48267300 0.51181500 0.26206800 1.0
O O128 1 0.48818500 0.97085800 0.92873400 1.0
O O129 1 0.84575500 0.50285400 0.66084800 1.0
O O130 1 0.49714600 0.34290100 0.32751500 1.0
O O131 1 0.65709900 0.15424500 0.99418200 1.0