Si(Bi3O5)5
传统材料 TRAMP-ID: mp-686175 · 空间群: R3 (#146)
基础信息
化学式
Si(Bi3O5)5
MP-ID
mp-686175
元素数
3
位点数
164
密度
8.7961
g/cm³
体积
2,690.35
ų
晶胞参数 a
16.9947
Å
晶胞参数 b
16.9947
Å
晶胞参数 c
16.9947
Å
α 角
50.47
°
β 角
50.47
°
γ 角
50.47
°
空间群
R3
点群
3
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.72470
eV/atom
能量/原子
-6.29725
eV/atom
凸包距离
0.0344
eV/atom
未修正能量
-5.8784
eV/atom
体积/原子
16.40
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
No
总磁矩
2.2448
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000830
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 · 0.610
元素家族
N/A
溶质分数
0.390
间隙分数
0.024
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.618
家族
Interstitial Alloy
基质元素
O · 0.610
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-686175
参考引用
The crystal structure and related material properties of Si(Bi3O5)5 were obtained from the Materials Project database (MP-ID: mp-686175, 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_Si(Bi3O5)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.99470418
_cell_length_b 16.99470418
_cell_length_c 16.99470371
_cell_angle_alpha 50.47335506
_cell_angle_beta 50.47335506
_cell_angle_gamma 50.47335294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si(Bi3O5)5
_chemical_formula_sum 'Si4 Bi60 O100'
_cell_volume 2690.34624115
_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
Si Si0 1 0.79966900 0.79966900 0.79966900 1.0
Si Si1 1 0.60015200 0.60015200 0.60015200 1.0
Si Si2 1 0.40001100 0.40001100 0.40001100 1.0
Si Si3 1 0.20027800 0.20027800 0.20027800 1.0
Bi Bi4 1 0.91152700 0.71962100 0.57502400 1.0
Bi Bi5 1 0.97027100 0.79895400 0.28289400 1.0
Bi Bi6 1 0.81553300 0.51198400 0.67725900 1.0
Bi Bi7 1 0.89390300 0.56064600 0.39547700 1.0
Bi Bi8 1 0.92107400 0.78705600 0.09940900 1.0
Bi Bi9 1 0.81155700 0.31102900 0.61672800 1.0
Bi Bi10 1 0.99599700 0.49653200 0.15950000 1.0
Bi Bi11 1 0.71275800 0.51926700 0.37798200 1.0
Bi Bi12 1 0.87266800 0.01595100 0.71279400 1.0
Bi Bi13 1 0.91610700 0.21396500 0.40683800 1.0
Bi Bi14 1 0.75730700 0.59926500 0.09176800 1.0
Bi Bi15 1 0.97849200 0.31151100 0.11636700 1.0
Bi Bi16 1 0.61662400 0.31420200 0.47442800 1.0
Bi Bi17 1 0.81642100 0.00953900 0.50957300 1.0
Bi Bi18 1 0.69134400 0.36002400 0.20054400 1.0
Bi Bi19 1 0.71962100 0.57502400 0.91152700 1.0
Bi Bi20 1 0.90593200 0.07774100 0.21099600 1.0
Bi Bi21 1 0.60533600 0.11397000 0.41758100 1.0
Bi Bi22 1 0.79895400 0.28289400 0.97027100 1.0
Bi Bi23 1 0.50963700 0.32170700 0.17796200 1.0
Bi Bi24 1 0.67725900 0.81553300 0.51198400 1.0
Bi Bi25 1 0.71855800 0.02417400 0.20246800 1.0
Bi Bi26 1 0.56064600 0.39547700 0.89390300 1.0
Bi Bi27 1 0.78705600 0.09940900 0.92107400 1.0
Bi Bi28 1 0.41824100 0.11367200 0.27393300 1.0
Bi Bi29 1 0.61672800 0.81155700 0.31102900 1.0
Bi Bi30 1 0.49653200 0.15950000 0.99599700 1.0
Bi Bi31 1 0.51926700 0.37798200 0.71275800 1.0
Bi Bi32 1 0.71279400 0.87266800 0.01595100 1.0
Bi Bi33 1 0.40683800 0.91610700 0.21396500 1.0
Bi Bi34 1 0.59926500 0.09176800 0.75730700 1.0
Bi Bi35 1 0.31151100 0.11636700 0.97849200 1.0
Bi Bi36 1 0.47442800 0.61662400 0.31420200 1.0
Bi Bi37 1 0.50957300 0.81642100 0.00953900 1.0
Bi Bi38 1 0.36002400 0.20054400 0.69134400 1.0
Bi Bi39 1 0.57502400 0.91152700 0.71962100 1.0
Bi Bi40 1 0.21099600 0.90593200 0.07774100 1.0
Bi Bi41 1 0.41758100 0.60533600 0.11397000 1.0
Bi Bi42 1 0.28289400 0.97027100 0.79895400 1.0
Bi Bi43 1 0.32170700 0.17796200 0.50963700 1.0
Bi Bi44 1 0.51198400 0.67725900 0.81553300 1.0
Bi Bi45 1 0.20246800 0.71855800 0.02417400 1.0
Bi Bi46 1 0.39547700 0.89390300 0.56064600 1.0
Bi Bi47 1 0.09940900 0.92107400 0.78705600 1.0
Bi Bi48 1 0.27393300 0.41824100 0.11367200 1.0
Bi Bi49 1 0.31102900 0.61672800 0.81155700 1.0
Bi Bi50 1 0.15950000 0.99599700 0.49653200 1.0
Bi Bi51 1 0.37798200 0.71275800 0.51926700 1.0
Bi Bi52 1 0.01595100 0.71279400 0.87266800 1.0
Bi Bi53 1 0.21396500 0.40683800 0.91610700 1.0
Bi Bi54 1 0.09176800 0.75730700 0.59926500 1.0
Bi Bi55 1 0.11636700 0.97849200 0.31151100 1.0
Bi Bi56 1 0.31420200 0.47442800 0.61662400 1.0
Bi Bi57 1 0.00953900 0.50957300 0.81642100 1.0
Bi Bi58 1 0.20054400 0.69134400 0.36002400 1.0
Bi Bi59 1 0.07774100 0.21099600 0.90593200 1.0
Bi Bi60 1 0.11397000 0.41758100 0.60533600 1.0
Bi Bi61 1 0.17796200 0.50963700 0.32170700 1.0
Bi Bi62 1 0.02417400 0.20246800 0.71855800 1.0
Bi Bi63 1 0.11367200 0.27393300 0.41824100 1.0
O O64 1 0.94556900 0.94556900 0.94556900 1.0
O O65 1 0.87693300 0.87693300 0.87693300 1.0
O O66 1 0.87431200 0.68715300 0.87577600 1.0
O O67 1 0.87577600 0.87431200 0.68715300 1.0
O O68 1 0.76218400 0.76218400 0.76218400 1.0
O O69 1 0.91507400 0.55704900 0.67660900 1.0
O O70 1 0.98506600 0.34523000 0.72329100 1.0
O O71 1 0.84970300 0.72727400 0.46730200 1.0
O O72 1 0.67927200 0.67927200 0.67927200 1.0
O O73 1 0.85099400 0.22354800 0.85087300 1.0
O O74 1 0.85087300 0.85099400 0.22354800 1.0
O O75 1 0.94556900 0.32409700 0.58412400 1.0
O O76 1 0.67478700 0.48726200 0.67576800 1.0
O O77 1 0.67576800 0.67478700 0.48726200 1.0
O O78 1 0.87107200 0.63251500 0.25123500 1.0
O O79 1 0.87648800 0.11507300 0.75464700 1.0
O O80 1 0.83776400 0.44127400 0.44201600 1.0
O O81 1 0.56256300 0.56256300 0.56256300 1.0
O O82 1 0.92582200 0.18438600 0.54217100 1.0
O O83 1 0.92661700 0.66980100 0.04563400 1.0
O O84 1 0.85264100 0.47112100 0.23326600 1.0
O O85 1 0.71384600 0.35747300 0.47729500 1.0
O O86 1 0.78515900 0.14232000 0.52482900 1.0
O O87 1 0.64757700 0.52665600 0.26715500 1.0
O O88 1 0.47905500 0.47905500 0.47905500 1.0
O O89 1 0.83305300 0.45351700 0.06918100 1.0
O O90 1 0.95407600 0.07818300 0.31595700 1.0
O O91 1 0.64127700 0.03785700 0.64052700 1.0
O O92 1 0.64052700 0.64127700 0.03785700 1.0
O O93 1 0.74068200 0.12703200 0.38367600 1.0
O O94 1 0.86648400 0.25000900 0.12786700 1.0
O O95 1 0.47474800 0.28734000 0.47552400 1.0
O O96 1 0.47552400 0.47474800 0.28734000 1.0
O O97 1 0.66931200 0.43141700 0.05544800 1.0
O O98 1 0.67660900 0.91507400 0.55704900 1.0
O O99 1 0.63106500 0.24593200 0.24599000 1.0
O O100 1 0.36235500 0.36235500 0.36235500 1.0
O O101 1 0.72329100 0.98506600 0.34523000 1.0
O O102 1 0.72727400 0.46730200 0.84970300 1.0
O O103 1 0.83753300 0.10865500 0.10826200 1.0
O O104 1 0.65003700 0.27214700 0.03359000 1.0
O O105 1 0.51520200 0.15832100 0.27732800 1.0
O O106 1 0.58412400 0.94556900 0.32409700 1.0
O O107 1 0.44694400 0.32734800 0.06827700 1.0
O O108 1 0.27971800 0.27971800 0.27971800 1.0
O O109 1 0.63251500 0.25123500 0.87107200 1.0
O O110 1 0.75464700 0.87648800 0.11507300 1.0
O O111 1 0.44201600 0.83776400 0.44127400 1.0
O O112 1 0.44127400 0.44201600 0.83776400 1.0
O O113 1 0.54217100 0.92582200 0.18438600 1.0
O O114 1 0.66980100 0.04563400 0.92661700 1.0
O O115 1 0.27671500 0.08718400 0.27376100 1.0
O O116 1 0.27376100 0.27671500 0.08718400 1.0
O O117 1 0.47112100 0.23326600 0.85264100 1.0
O O118 1 0.47729500 0.71384600 0.35747300 1.0
O O119 1 0.43873700 0.04198100 0.04066300 1.0
O O120 1 0.16243500 0.16243500 0.16243500 1.0
O O121 1 0.52482900 0.78515900 0.14232000 1.0
O O122 1 0.52665600 0.26715500 0.64757700 1.0
O O123 1 0.68715300 0.87577600 0.87431200 1.0
O O124 1 0.45351700 0.06918100 0.83305300 1.0
O O125 1 0.31595700 0.95407600 0.07818300 1.0
O O126 1 0.38367600 0.74068200 0.12703200 1.0
O O127 1 0.25000900 0.12786700 0.86648400 1.0
O O128 1 0.07462800 0.07462800 0.07462800 1.0
O O129 1 0.43141700 0.05544800 0.66931200 1.0
O O130 1 0.55704900 0.67660900 0.91507400 1.0
O O131 1 0.24599000 0.63106500 0.24593200 1.0
O O132 1 0.24593200 0.24599000 0.63106500 1.0
O O133 1 0.34523000 0.72329100 0.98506600 1.0
O O134 1 0.46730200 0.84970300 0.72727400 1.0
O O135 1 0.10826200 0.83753300 0.10865500 1.0
O O136 1 0.10865500 0.10826200 0.83753300 1.0
O O137 1 0.27214700 0.03359000 0.65003700 1.0
O O138 1 0.27732800 0.51520200 0.15832100 1.0
O O139 1 0.22354800 0.85087300 0.85099400 1.0
O O140 1 0.32409700 0.58412400 0.94556900 1.0
O O141 1 0.32734800 0.06827700 0.44694400 1.0
O O142 1 0.48726200 0.67576800 0.67478700 1.0
O O143 1 0.25123500 0.87107200 0.63251500 1.0
O O144 1 0.11507300 0.75464700 0.87648800 1.0
O O145 1 0.18438600 0.54217100 0.92582200 1.0
O O146 1 0.04563400 0.92661700 0.66980100 1.0
O O147 1 0.23326600 0.85264100 0.47112100 1.0
O O148 1 0.35747300 0.47729500 0.71384600 1.0
O O149 1 0.04066300 0.43873700 0.04198100 1.0
O O150 1 0.04198100 0.04066300 0.43873700 1.0
O O151 1 0.14232000 0.52482900 0.78515900 1.0
O O152 1 0.26715500 0.64757700 0.52665600 1.0
O O153 1 0.06918100 0.83305300 0.45351700 1.0
O O154 1 0.07818300 0.31595700 0.95407600 1.0
O O155 1 0.03785700 0.64052700 0.64127700 1.0
O O156 1 0.12703200 0.38367600 0.74068200 1.0
O O157 1 0.12786700 0.86648400 0.25000900 1.0
O O158 1 0.28734000 0.47552400 0.47474800 1.0
O O159 1 0.05544800 0.66931200 0.43141700 1.0
O O160 1 0.03359000 0.65003700 0.27214700 1.0
O O161 1 0.15832100 0.27732800 0.51520200 1.0
O O162 1 0.06827700 0.44694400 0.32734800 1.0
O O163 1 0.08718400 0.27376100 0.27671500 1.0