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Zn(SnO2)4

Alexandria ALEX

Alex-ID: agm005284600 · 空间群: Cm (#8)

基础信息

化学式
Zn(SnO2)4
Alex-ID
agm005284600
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
194.00
ų
晶胞参数 a
7.6887
Å
晶胞参数 b
7.6887
Å
晶胞参数 c
9.3306
Å
α 角
58.59
°
β 角
58.59
°
γ 角
24.57
°

组成

元素组成(原子分数)
组成信息
化学式
Zn(SnO2)4
Zn
1.00 · 7.7%
Sn
4.00 · 30.8%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1226
eV/atom
形成能
-1.8656
eV/atom
校正后总能量
-81.2078
eV
原始总能量
-75.5895
eV

电子结构

间接带隙
0.9872
eV
直接带隙
1.7222
eV
费米能级态密度
-0.0252
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_140_spg8

分解产物

Sn3O4 SnO2 ZnO

计算时间

2023-05-06 14:51:58.221426

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: agm005284600).

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 agm005284600
data_agm005284600
_cell_length_a     7.68868
_cell_length_b     7.68868
_cell_length_c     9.33063
_cell_angle_alpha  58.58746
_cell_angle_beta   58.58746
_cell_angle_gamma  24.57025
_cell_volume       194.00105
_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
  Zn1 Zn 0.68122 0.68122 0.84013 1.00000
  Sn1 Sn 0.36333 0.36333 0.47471 1.00000
  Sn2 Sn 0.92799 0.92799 0.80701 1.00000
  Sn3 Sn 0.12408 0.12408 0.15583 1.00000
  Sn4 Sn 0.67760 0.67760 0.46241 1.00000
  O1 O 0.17361 0.17361 0.32903 1.00000
  O2 O 0.52128 0.52128 0.30149 1.00000
  O3 O 0.51888 0.51888 0.64058 1.00000
  O4 O 0.84516 0.84516 0.64349 1.00000
  O5 O 0.84280 0.84280 0.35017 1.00000
  O6 O 0.10313 0.10313 0.95373 1.00000
  O7 O 0.19594 0.19594 0.59827 1.00000
  O8 O 0.72249 0.72249 0.03435 1.00000
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