SiO2

Alexandria ALEX

Alex-ID: agm005229987 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

SiO2

Alex-ID

agm005229987

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

198.74

Å³

晶胞参数 a

6.7492

晶胞参数 b

6.7492

晶胞参数 c

6.7492

α 角

98.16

β 角

98.16

γ 角

135.75

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

0.0042

eV/atom

形成能

-3.2656

eV/atom

校正后总能量

-100.5453

原始总能量

-94.9269

电子结构

间接带隙

5.6362

直接带隙

5.6362

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_488_spg82

分解产物

SiO2

计算时间

2023-05-05 07:26:00.937931

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: agm005229987).

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 agm005229987
data_agm005229987
_cell_length_a     6.74920
_cell_length_b     6.74920
_cell_length_c     6.74920
_cell_angle_alpha  98.15612
_cell_angle_beta   98.15612
_cell_angle_gamma  135.74641
_cell_volume       198.74036
_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 0.16089 0.15937 0.35269 1.00000
  Si2 Si 0.84063 0.19332 0.00152 1.00000
  Si3 Si 0.19180 0.83911 0.99848 1.00000
  Si4 Si 0.80668 0.80820 0.64731 1.00000
  O1 O 0.50644 0.44644 0.52025 1.00000
  O2 O 0.01381 0.49356 0.94000 1.00000
  O3 O 0.55356 0.07381 0.06000 1.00000
  O4 O 0.07240 0.87083 0.79196 1.00000
  O5 O 0.07887 0.28044 0.20804 1.00000
  O6 O 0.12917 0.92113 0.20157 1.00000
  O7 O 0.92619 0.98619 0.47975 1.00000
  O8 O 0.71956 0.92760 0.79843 1.00000

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