Mn16Bi16O45
传统材料 TRAMP-ID: mp-1198549 · 空间群: I-43d (#220)
基础信息
化学式
Mn16Bi16O45
MP-ID
mp-1198549
元素数
3
位点数
154
密度
7.8225
g/cm³
体积
2,098.44
ų
晶胞参数 a
13.9693
Å
晶胞参数 b
13.9693
Å
晶胞参数 c
13.9693
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
能量属性
形成能/原子
-1.79204
eV/atom
能量/原子
-7.39582
eV/atom
凸包距离
0.0456
eV/atom
未修正能量
-6.6477
eV/atom
体积/原子
13.63
ų
c/a 比
1.0000
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
140.3160
μB
磁有序
FM
磁性位点数
32
磁化强度/体积
0.066870
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 · 0.584
元素家族
N/A
溶质分数
0.416
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.533
家族
O-rich Multi-Component
基质元素
O · 0.584
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-1198549
参考引用
The crystal structure and related material properties of Mn16Bi16O45 were obtained from the Materials Project database (MP-ID: mp-1198549, 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_Mn16Bi16O45
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.96924784
_cell_length_b 13.96924784
_cell_length_c 13.96924784
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn16Bi16O45
_chemical_formula_sum 'Mn32 Bi32 O90'
_cell_volume 2098.44299972
_cell_formula_units_Z 2
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
Mn Mn0 1 0.99919500 0.50000000 0.00000000 1.0
Mn Mn1 1 0.50000000 0.00000000 0.99919500 1.0
Mn Mn2 1 0.00000000 0.99919500 0.50000000 1.0
Mn Mn3 1 0.50080500 0.50080500 0.50080500 1.0
Mn Mn4 1 0.50000000 0.00000000 0.49919500 1.0
Mn Mn5 1 0.49919500 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.49919500 0.50000000 1.0
Mn Mn7 1 0.00080500 0.00080500 0.00080500 1.0
Mn Mn8 1 0.74935600 0.25000000 0.99935600 1.0
Mn Mn9 1 0.75064400 0.75000000 0.50064400 1.0
Mn Mn10 1 0.49935600 0.75000000 0.24935600 1.0
Mn Mn11 1 0.00064400 0.25000000 0.25064400 1.0
Mn Mn12 1 0.25000000 0.99935600 0.74935600 1.0
Mn Mn13 1 0.75000000 0.50064400 0.75064400 1.0
Mn Mn14 1 0.75000000 0.24935600 0.49935600 1.0
Mn Mn15 1 0.25000000 0.25064400 0.00064400 1.0
Mn Mn16 1 0.99935600 0.74935600 0.25000000 1.0
Mn Mn17 1 0.50064400 0.75064400 0.75000000 1.0
Mn Mn18 1 0.24935600 0.49935600 0.75000000 1.0
Mn Mn19 1 0.25064400 0.00064400 0.25000000 1.0
Mn Mn20 1 0.49985500 0.25000000 0.74985500 1.0
Mn Mn21 1 0.00014500 0.75000000 0.75014500 1.0
Mn Mn22 1 0.24985500 0.75000000 0.99985500 1.0
Mn Mn23 1 0.25014500 0.25000000 0.50014500 1.0
Mn Mn24 1 0.25000000 0.74985500 0.49985500 1.0
Mn Mn25 1 0.75000000 0.75014500 0.00014500 1.0
Mn Mn26 1 0.75000000 0.99985500 0.24985500 1.0
Mn Mn27 1 0.25000000 0.50014500 0.25014500 1.0
Mn Mn28 1 0.74985500 0.49985500 0.25000000 1.0
Mn Mn29 1 0.75014500 0.00014500 0.75000000 1.0
Mn Mn30 1 0.99985500 0.24985500 0.75000000 1.0
Mn Mn31 1 0.50014500 0.25014500 0.25000000 1.0
Bi Bi32 1 0.22360200 0.50000000 0.00000000 1.0
Bi Bi33 1 0.50000000 0.00000000 0.22360200 1.0
Bi Bi34 1 0.00000000 0.22360200 0.50000000 1.0
Bi Bi35 1 0.27639800 0.27639800 0.27639800 1.0
Bi Bi36 1 0.50000000 0.00000000 0.72360200 1.0
Bi Bi37 1 0.72360200 0.50000000 0.00000000 1.0
Bi Bi38 1 0.00000000 0.72360200 0.50000000 1.0
Bi Bi39 1 0.77639800 0.77639800 0.77639800 1.0
Bi Bi40 1 0.00033500 0.98761900 0.25302000 1.0
Bi Bi41 1 0.26540200 0.51238100 0.51271600 1.0
Bi Bi42 1 0.23459800 0.74731400 0.24698000 1.0
Bi Bi43 1 0.49966500 0.75268600 0.98728400 1.0
Bi Bi44 1 0.75302000 0.48761900 0.50033500 1.0
Bi Bi45 1 0.01271600 0.01238100 0.76540200 1.0
Bi Bi46 1 0.74698000 0.24731400 0.73459800 1.0
Bi Bi47 1 0.48728400 0.25268600 0.99966500 1.0
Bi Bi48 1 0.98761900 0.25302000 0.00033500 1.0
Bi Bi49 1 0.51238100 0.51271600 0.26540200 1.0
Bi Bi50 1 0.74731400 0.24698000 0.23459800 1.0
Bi Bi51 1 0.75268600 0.98728400 0.49966500 1.0
Bi Bi52 1 0.48761900 0.50033500 0.75302000 1.0
Bi Bi53 1 0.01238100 0.76540200 0.01271600 1.0
Bi Bi54 1 0.24731400 0.73459800 0.74698000 1.0
Bi Bi55 1 0.25268600 0.99966500 0.48728400 1.0
Bi Bi56 1 0.25302000 0.00033500 0.98761900 1.0
Bi Bi57 1 0.51271600 0.26540200 0.51238100 1.0
Bi Bi58 1 0.24698000 0.23459800 0.74731400 1.0
Bi Bi59 1 0.98728400 0.49966500 0.75268600 1.0
Bi Bi60 1 0.50033500 0.75302000 0.48761900 1.0
Bi Bi61 1 0.76540200 0.01271600 0.01238100 1.0
Bi Bi62 1 0.73459800 0.74698000 0.24731400 1.0
Bi Bi63 1 0.99966500 0.48728400 0.25268600 1.0
O O64 1 0.12697300 0.25000000 0.37697300 1.0
O O65 1 0.37302700 0.75000000 0.12302700 1.0
O O66 1 0.87697300 0.75000000 0.62697300 1.0
O O67 1 0.62302700 0.25000000 0.87302700 1.0
O O68 1 0.25000000 0.37697300 0.12697300 1.0
O O69 1 0.75000000 0.12302700 0.37302700 1.0
O O70 1 0.75000000 0.62697300 0.87697300 1.0
O O71 1 0.25000000 0.87302700 0.62302700 1.0
O O72 1 0.37697300 0.12697300 0.25000000 1.0
O O73 1 0.12302700 0.37302700 0.75000000 1.0
O O74 1 0.62697300 0.87697300 0.75000000 1.0
O O75 1 0.87302700 0.62302700 0.25000000 1.0
O O76 1 0.37500000 0.25000000 0.62500000 1.0
O O77 1 0.12500000 0.75000000 0.87500000 1.0
O O78 1 0.25000000 0.62500000 0.37500000 1.0
O O79 1 0.75000000 0.87500000 0.12500000 1.0
O O80 1 0.62500000 0.37500000 0.25000000 1.0
O O81 1 0.87500000 0.12500000 0.75000000 1.0
O O82 1 0.33526900 0.70687200 0.63651800 1.0
O O83 1 0.92964600 0.79312800 0.12839700 1.0
O O84 1 0.57035400 0.69875100 0.86348200 1.0
O O85 1 0.16473100 0.80124900 0.37160300 1.0
O O86 1 0.13651800 0.20687200 0.83526900 1.0
O O87 1 0.62839700 0.29312800 0.42964600 1.0
O O88 1 0.36348200 0.19875100 0.07035400 1.0
O O89 1 0.87160300 0.30124900 0.66473100 1.0
O O90 1 0.70687200 0.63651800 0.33526900 1.0
O O91 1 0.79312800 0.12839700 0.92964600 1.0
O O92 1 0.69875100 0.86348200 0.57035400 1.0
O O93 1 0.80124900 0.37160300 0.16473100 1.0
O O94 1 0.20687200 0.83526900 0.13651800 1.0
O O95 1 0.29312800 0.42964600 0.62839700 1.0
O O96 1 0.19875100 0.07035400 0.36348200 1.0
O O97 1 0.30124900 0.66473100 0.87160300 1.0
O O98 1 0.63651800 0.33526900 0.70687200 1.0
O O99 1 0.12839700 0.92964600 0.79312800 1.0
O O100 1 0.86348200 0.57035400 0.69875100 1.0
O O101 1 0.37160300 0.16473100 0.80124900 1.0
O O102 1 0.83526900 0.13651800 0.20687200 1.0
O O103 1 0.42964600 0.62839700 0.29312800 1.0
O O104 1 0.07035400 0.36348200 0.19875100 1.0
O O105 1 0.66473100 0.87160300 0.30124900 1.0
O O106 1 0.63218000 0.45821800 0.09363600 1.0
O O107 1 0.63541800 0.04178200 0.67396200 1.0
O O108 1 0.86458200 0.53854400 0.40636400 1.0
O O109 1 0.86782000 0.96145600 0.82603800 1.0
O O110 1 0.59363600 0.95821800 0.13218000 1.0
O O111 1 0.17396200 0.54178200 0.13541800 1.0
O O112 1 0.90636400 0.03854400 0.36458200 1.0
O O113 1 0.32603800 0.46145600 0.36782000 1.0
O O114 1 0.45821800 0.09363600 0.63218000 1.0
O O115 1 0.04178200 0.67396200 0.63541800 1.0
O O116 1 0.53854400 0.40636400 0.86458200 1.0
O O117 1 0.96145600 0.82603800 0.86782000 1.0
O O118 1 0.95821800 0.13218000 0.59363600 1.0
O O119 1 0.54178200 0.13541800 0.17396200 1.0
O O120 1 0.03854400 0.36458200 0.90636400 1.0
O O121 1 0.46145600 0.36782000 0.32603800 1.0
O O122 1 0.09363600 0.63218000 0.45821800 1.0
O O123 1 0.67396200 0.63541800 0.04178200 1.0
O O124 1 0.40636400 0.86458200 0.53854400 1.0
O O125 1 0.82603800 0.86782000 0.96145600 1.0
O O126 1 0.13218000 0.59363600 0.95821800 1.0
O O127 1 0.13541800 0.17396200 0.54178200 1.0
O O128 1 0.36458200 0.90636400 0.03854400 1.0
O O129 1 0.36782000 0.32603800 0.46145600 1.0
O O130 1 0.60139600 0.61746900 0.46401000 1.0
O O131 1 0.84654100 0.88253100 0.48392600 1.0
O O132 1 0.65345900 0.13738600 0.03599000 1.0
O O133 1 0.89860400 0.36261400 0.01607400 1.0
O O134 1 0.96401000 0.11746900 0.10139600 1.0
O O135 1 0.98392600 0.38253100 0.34654100 1.0
O O136 1 0.53599000 0.63738600 0.15345900 1.0
O O137 1 0.51607400 0.86261400 0.39860400 1.0
O O138 1 0.61746900 0.46401000 0.60139600 1.0
O O139 1 0.88253100 0.48392600 0.84654100 1.0
O O140 1 0.13738600 0.03599000 0.65345900 1.0
O O141 1 0.36261400 0.01607400 0.89860400 1.0
O O142 1 0.11746900 0.10139600 0.96401000 1.0
O O143 1 0.38253100 0.34654100 0.98392600 1.0
O O144 1 0.63738600 0.15345900 0.53599000 1.0
O O145 1 0.86261400 0.39860400 0.51607400 1.0
O O146 1 0.46401000 0.60139600 0.61746900 1.0
O O147 1 0.48392600 0.84654100 0.88253100 1.0
O O148 1 0.03599000 0.65345900 0.13738600 1.0
O O149 1 0.01607400 0.89860400 0.36261400 1.0
O O150 1 0.10139600 0.96401000 0.11746900 1.0
O O151 1 0.34654100 0.98392600 0.38253100 1.0
O O152 1 0.15345900 0.53599000 0.63738600 1.0
O O153 1 0.39860400 0.51607400 0.86261400 1.0