SiO2

Alexandria ALEX

Alex-ID: agm005275079 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

SiO2

Alex-ID

agm005275079

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

185.85

Å³

晶胞参数 a

5.0857

晶胞参数 b

5.1352

晶胞参数 c

7.1162

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

4.00 · 33.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0013

eV/atom

形成能

-3.2684

eV/atom

校正后总能量

-100.5790

原始总能量

-94.9607

电子结构

间接带隙

5.6216

直接带隙

5.6365

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_422_spg33

分解产物

SiO2

计算时间

2023-05-05 07:26:02.253944

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: agm005275079).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005275079
data_agm005275079
_cell_length_a     5.08573
_cell_length_b     5.13519
_cell_length_c     7.11620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.84791
_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 0.99980 0.03729 0.62499 1.00000
  Si2 Si 0.49980 0.46271 0.12499 1.00000
  Si3 Si 0.49980 0.96271 0.37501 1.00000
  Si4 Si 0.99980 0.53729 0.87501 1.00000
  O1 O 0.44961 0.67173 0.29284 1.00000
  O2 O 0.94961 0.32827 0.70716 1.00000
  O3 O 0.44961 0.17173 0.20716 1.00000
  O4 O 0.30060 0.51248 0.95015 1.00000
  O5 O 0.80060 0.98752 0.45015 1.00000
  O6 O 0.94961 0.82827 0.79284 1.00000
  O7 O 0.30060 0.01248 0.54985 1.00000
  O8 O 0.80060 0.48752 0.04985 1.00000

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