SiO2

Alexandria ALEX

Alex-ID: agm005276103 · 空间群: I2_12_12_1 (#24)

Alexandria Database API

基础信息

化学式

SiO2

Alex-ID

agm005276103

元素数

位点数

空间群

I2_12_12_1 (#24)

晶系

orthorhombic

体积

154.30

Å³

晶胞参数 a

8.3703

晶胞参数 b

8.3703

晶胞参数 c

8.3703

α 角

150.58

β 角

147.51

γ 角

44.40

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

0.1779

eV/atom

形成能

-3.0919

eV/atom

校正后总能量

-98.4606

原始总能量

-92.8423

电子结构

间接带隙

5.1823

直接带隙

5.2269

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_2080_spg24

分解产物

SiO2

计算时间

2023-05-05 07:26:01.221934

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: agm005276103).

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

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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 agm005276103
data_agm005276103
_cell_length_a     8.37027
_cell_length_b     8.37027
_cell_length_c     8.37027
_cell_angle_alpha  150.57574
_cell_angle_beta   147.50899
_cell_angle_gamma  44.39927
_cell_volume       154.30327
_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 0.31321 0.56321 0.75000 1.00000
  Si2 Si 0.05963 0.30963 0.75000 1.00000
  Si3 Si 0.44037 0.19037 0.25000 1.00000
  Si4 Si 0.18679 0.93679 0.25000 1.00000
  O1 O 0.54618 0.39147 0.67833 1.00000
  O2 O 0.95382 0.63216 0.84529 1.00000
  O3 O 0.28687 0.10853 0.65471 1.00000
  O4 O 0.07273 0.25000 0.32273 1.00000
  O5 O 0.25000 0.40722 0.15722 1.00000
  O6 O 0.75000 0.09278 0.34278 1.00000
  O7 O 0.42727 0.75000 0.17727 1.00000
  O8 O 0.21313 0.86784 0.82167 1.00000

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