SnO2

Alexandria ALEX

Alex-ID: agm005268992 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

SnO2

Alex-ID

agm005268992

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

274.68

Å³

晶胞参数 a

5.1548

晶胞参数 b

5.2433

晶胞参数 c

10.1627

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

SnO2

8.00 · 33.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1337

eV/atom

形成能

-1.9772

eV/atom

校正后总能量

-158.8078

原始总能量

-147.5711

电子结构

间接带隙

0.6218

直接带隙

0.6233

费米能级态密度

-0.6199

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_186_spg61

分解产物

SnO2

计算时间

2023-05-09 22:44:15.960600

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: agm005268992).

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 agm005268992
data_agm005268992
_cell_length_a     5.15478
_cell_length_b     5.24326
_cell_length_c     10.16274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.67729
_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
  Sn1 Sn 0.77144 0.46889 0.88175 1.00000
  Sn2 Sn 0.72856 0.46889 0.38175 1.00000
  Sn3 Sn 0.27144 0.03111 0.88175 1.00000
  Sn4 Sn 0.22856 0.53111 0.11825 1.00000
  Sn5 Sn 0.77144 0.96889 0.61825 1.00000
  Sn6 Sn 0.72856 0.96889 0.11825 1.00000
  Sn7 Sn 0.27144 0.53111 0.61825 1.00000
  Sn8 Sn 0.22856 0.03111 0.38175 1.00000
  O1 O 0.86370 0.63066 0.20951 1.00000
  O2 O 0.99455 0.24068 0.02214 1.00000
  O3 O 0.00545 0.75932 0.97786 1.00000
  O4 O 0.63630 0.13066 0.79049 1.00000
  O5 O 0.63630 0.63066 0.70951 1.00000
  O6 O 0.13630 0.36934 0.79049 1.00000
  O7 O 0.36370 0.86934 0.20951 1.00000
  O8 O 0.86370 0.13066 0.29049 1.00000
  O9 O 0.00545 0.25932 0.52214 1.00000
  O10 O 0.13630 0.86934 0.70951 1.00000
  O11 O 0.50545 0.24068 0.52214 1.00000
  O12 O 0.36370 0.36934 0.29049 1.00000
  O13 O 0.50545 0.74068 0.97786 1.00000
  O14 O 0.49455 0.25932 0.02214 1.00000
  O15 O 0.99455 0.74068 0.47786 1.00000
  O16 O 0.49455 0.75932 0.47786 1.00000

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