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SiO2

Alexandria ALEX

Alex-ID: agm005229646 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
SiO2
Alex-ID
agm005229646
元素数
2
位点数
138
空间群
Pm-3n (#223)
晶系
cubic
体积
2,600.09
ų
晶胞参数 a
13.7508
Å
晶胞参数 b
13.7508
Å
晶胞参数 c
13.7508
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SiO2
Si
46.00 · 33.3%
O
92.00 · 66.7%

能量与稳定性

凸包上方能量
0.0091
eV/atom
形成能
-3.2607
eV/atom
校正后总能量
-1,155.5896
eV
原始总能量
-1,090.9790
eV

电子结构

间接带隙
5.6240
eV
直接带隙
5.6240
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_8695_spg223

分解产物

SiO2

计算时间

2024-10-07 06:24:34

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229646).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005229646
data_agm005229646
_cell_length_a     13.75085
_cell_length_b     13.75085
_cell_length_c     13.75085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2600.09092
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Si1 Si 0.00000 0.31026 0.11244 1.00000
  Si2 Si 0.50000 0.38756 0.81026 1.00000
  Si3 Si 0.50000 0.61244 0.18974 1.00000
  Si4 Si 0.61244 0.81026 0.50000 1.00000
  Si5 Si 0.38756 0.81026 0.50000 1.00000
  Si6 Si 0.18974 0.50000 0.61244 1.00000
  Si7 Si 0.81026 0.50000 0.61244 1.00000
  Si8 Si 0.11244 0.00000 0.31026 1.00000
  Si9 Si 0.31026 0.11244 0.00000 1.00000
  Si10 Si 0.68974 0.88756 0.00000 1.00000
  Si11 Si 0.11244 0.00000 0.68974 1.00000
  Si12 Si 0.68974 0.11244 0.00000 1.00000
  Si13 Si 0.88756 0.00000 0.31026 1.00000
  Si14 Si 0.88756 0.00000 0.68974 1.00000
  Si15 Si 0.31026 0.88756 0.00000 1.00000
  Si16 Si 0.00000 0.68974 0.88756 1.00000
  Si17 Si 0.00000 0.31026 0.88756 1.00000
  Si18 Si 0.00000 0.68974 0.11244 1.00000
  Si19 Si 0.81026 0.50000 0.38756 1.00000
  Si20 Si 0.18974 0.50000 0.38756 1.00000
  Si21 Si 0.61244 0.18974 0.50000 1.00000
  Si22 Si 0.38756 0.18974 0.50000 1.00000
  Si23 Si 0.50000 0.61244 0.81026 1.00000
  Si24 Si 0.50000 0.38756 0.18974 1.00000
  Si25 Si 0.18193 0.18193 0.18193 1.00000
  Si26 Si 0.68193 0.31807 0.68193 1.00000
  Si27 Si 0.68193 0.68193 0.31807 1.00000
  Si28 Si 0.31807 0.68193 0.68193 1.00000
  Si29 Si 0.81807 0.81807 0.18193 1.00000
  Si30 Si 0.18193 0.81807 0.81807 1.00000
  Si31 Si 0.81807 0.18193 0.81807 1.00000
  Si32 Si 0.31807 0.31807 0.31807 1.00000
  Si33 Si 0.81807 0.81807 0.81807 1.00000
  Si34 Si 0.31807 0.68193 0.31807 1.00000
  Si35 Si 0.31807 0.31807 0.68193 1.00000
  Si36 Si 0.68193 0.31807 0.31807 1.00000
  Si37 Si 0.18193 0.18193 0.81807 1.00000
  Si38 Si 0.81807 0.18193 0.18193 1.00000
  Si39 Si 0.18193 0.81807 0.18193 1.00000
  Si40 Si 0.68193 0.68193 0.68193 1.00000
  Si41 Si 0.25000 0.00000 0.50000 1.00000
  Si42 Si 0.75000 0.00000 0.50000 1.00000
  Si43 Si 0.00000 0.50000 0.25000 1.00000
  Si44 Si 0.00000 0.50000 0.75000 1.00000
  Si45 Si 0.50000 0.75000 0.00000 1.00000
  Si46 Si 0.50000 0.25000 0.00000 1.00000
  O1 O 0.00000 0.34655 0.00000 1.00000
  O2 O 0.50000 0.50000 0.84655 1.00000
  O3 O 0.50000 0.50000 0.15345 1.00000
  O4 O 0.50000 0.84655 0.50000 1.00000
  O5 O 0.15345 0.50000 0.50000 1.00000
  O6 O 0.84655 0.50000 0.50000 1.00000
  O7 O 0.00000 0.00000 0.34655 1.00000
  O8 O 0.34655 0.00000 0.00000 1.00000
  O9 O 0.65345 0.00000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.65345 1.00000
  O11 O 0.00000 0.65345 0.00000 1.00000
  O12 O 0.50000 0.15345 0.50000 1.00000
  O13 O 0.09704 0.24649 0.13224 1.00000
  O14 O 0.59704 0.36776 0.74649 1.00000
  O15 O 0.59704 0.63224 0.25351 1.00000
  O16 O 0.63224 0.74649 0.40296 1.00000
  O17 O 0.36776 0.74649 0.59704 1.00000
  O18 O 0.25351 0.59704 0.63224 1.00000
  O19 O 0.74649 0.40296 0.63224 1.00000
  O20 O 0.13224 0.09704 0.24649 1.00000
  O21 O 0.24649 0.13224 0.09704 1.00000
  O22 O 0.75351 0.86776 0.09704 1.00000
  O23 O 0.13224 0.90296 0.75351 1.00000
  O24 O 0.75351 0.13224 0.90296 1.00000
  O25 O 0.86776 0.90296 0.24649 1.00000
  O26 O 0.86776 0.09704 0.75351 1.00000
  O27 O 0.24649 0.86776 0.90296 1.00000
  O28 O 0.09704 0.75351 0.86776 1.00000
  O29 O 0.90296 0.24649 0.86776 1.00000
  O30 O 0.90296 0.75351 0.13224 1.00000
  O31 O 0.74649 0.59704 0.36776 1.00000
  O32 O 0.25351 0.40296 0.36776 1.00000
  O33 O 0.63224 0.25351 0.59704 1.00000
  O34 O 0.36776 0.25351 0.40296 1.00000
  O35 O 0.40296 0.63224 0.74649 1.00000
  O36 O 0.40296 0.36776 0.25351 1.00000
  O37 O 0.90296 0.75351 0.86776 1.00000
  O38 O 0.40296 0.63224 0.25351 1.00000
  O39 O 0.40296 0.36776 0.74649 1.00000
  O40 O 0.36776 0.25351 0.59704 1.00000
  O41 O 0.63224 0.25351 0.40296 1.00000
  O42 O 0.74649 0.40296 0.36776 1.00000
  O43 O 0.25351 0.59704 0.36776 1.00000
  O44 O 0.86776 0.90296 0.75351 1.00000
  O45 O 0.75351 0.86776 0.90296 1.00000
  O46 O 0.24649 0.13224 0.90296 1.00000
  O47 O 0.86776 0.09704 0.24649 1.00000
  O48 O 0.24649 0.86776 0.09704 1.00000
  O49 O 0.13224 0.09704 0.75351 1.00000
  O50 O 0.13224 0.90296 0.24649 1.00000
  O51 O 0.75351 0.13224 0.09704 1.00000
  O52 O 0.90296 0.24649 0.13224 1.00000
  O53 O 0.09704 0.75351 0.13224 1.00000
  O54 O 0.09704 0.24649 0.86776 1.00000
  O55 O 0.25351 0.40296 0.63224 1.00000
  O56 O 0.74649 0.59704 0.63224 1.00000
  O57 O 0.36776 0.74649 0.40296 1.00000
  O58 O 0.63224 0.74649 0.59704 1.00000
  O59 O 0.59704 0.36776 0.25351 1.00000
  O60 O 0.59704 0.63224 0.74649 1.00000
  O61 O 0.00000 0.40418 0.18244 1.00000
  O62 O 0.50000 0.31756 0.90418 1.00000
  O63 O 0.50000 0.68244 0.09582 1.00000
  O64 O 0.68244 0.90418 0.50000 1.00000
  O65 O 0.31756 0.90418 0.50000 1.00000
  O66 O 0.09582 0.50000 0.68244 1.00000
  O67 O 0.90418 0.50000 0.68244 1.00000
  O68 O 0.18244 0.00000 0.40418 1.00000
  O69 O 0.40418 0.18244 0.00000 1.00000
  O70 O 0.59582 0.81756 0.00000 1.00000
  O71 O 0.18244 0.00000 0.59582 1.00000
  O72 O 0.59582 0.18244 0.00000 1.00000
  O73 O 0.81756 0.00000 0.40418 1.00000
  O74 O 0.81756 0.00000 0.59582 1.00000
  O75 O 0.40418 0.81756 0.00000 1.00000
  O76 O 0.00000 0.59582 0.81756 1.00000
  O77 O 0.00000 0.40418 0.81756 1.00000
  O78 O 0.00000 0.59582 0.18244 1.00000
  O79 O 0.90418 0.50000 0.31756 1.00000
  O80 O 0.09582 0.50000 0.31756 1.00000
  O81 O 0.68244 0.09582 0.50000 1.00000
  O82 O 0.31756 0.09582 0.50000 1.00000
  O83 O 0.50000 0.68244 0.90418 1.00000
  O84 O 0.50000 0.31756 0.09582 1.00000
  O85 O 0.25000 0.25000 0.25000 1.00000
  O86 O 0.75000 0.25000 0.75000 1.00000
  O87 O 0.75000 0.75000 0.25000 1.00000
  O88 O 0.25000 0.75000 0.75000 1.00000
  O89 O 0.75000 0.75000 0.75000 1.00000
  O90 O 0.25000 0.75000 0.25000 1.00000
  O91 O 0.25000 0.25000 0.75000 1.00000
  O92 O 0.75000 0.25000 0.25000 1.00000
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