Sn(SO2)2

Alexandria ALEX

Alex-ID: agm005259287 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sn(SO2)2

Alex-ID

agm005259287

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

572.98

Å³

晶胞参数 a

7.4665

晶胞参数 b

7.6094

晶胞参数 c

11.5898

α 角

60.48

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

Sn(SO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0952

eV/atom

形成能

-1.6673

eV/atom

校正后总能量

-175.0472

原始总能量

-158.5029

电子结构

间接带隙

2.6557

直接带隙

2.7033

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_637_spg14

分解产物

SnO2 SnSO4 S8O

计算时间

2023-05-12 04:26:21.362204

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: agm005259287).

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 agm005259287
data_agm005259287
_cell_length_a     7.46648
_cell_length_b     7.60936
_cell_length_c     11.58982
_cell_angle_alpha  60.47809
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.98488
_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 0.25169 0.41191 0.41302 1.00000
  Sn2 Sn 0.75169 0.58809 0.08698 1.00000
  Sn3 Sn 0.74831 0.58809 0.58698 1.00000
  Sn4 Sn 0.24831 0.41191 0.91302 1.00000
  S1 S 0.49281 0.86619 0.29461 1.00000
  S2 S 0.99281 0.13381 0.20539 1.00000
  S3 S 0.50719 0.13381 0.70539 1.00000
  S4 S 0.00719 0.86619 0.79461 1.00000
  S5 S 0.31471 0.80535 0.48714 1.00000
  S6 S 0.81471 0.19465 0.01286 1.00000
  S7 S 0.68529 0.19465 0.51286 1.00000
  S8 S 0.18529 0.80535 0.98714 1.00000
  O1 O 0.67066 0.79412 0.36887 1.00000
  O2 O 0.17066 0.20588 0.13113 1.00000
  O3 O 0.32934 0.20588 0.63113 1.00000
  O4 O 0.82934 0.79412 0.86887 1.00000
  O5 O 0.46939 0.72577 0.58608 1.00000
  O6 O 0.96939 0.27423 0.91392 1.00000
  O7 O 0.53061 0.27423 0.41392 1.00000
  O8 O 0.03061 0.72577 0.08608 1.00000
  O9 O 0.40530 0.70044 0.27567 1.00000
  O10 O 0.90530 0.29956 0.22433 1.00000
  O11 O 0.59470 0.29956 0.72433 1.00000
  O12 O 0.09470 0.70044 0.77567 1.00000
  O13 O 0.29616 0.63248 0.99218 1.00000
  O14 O 0.79616 0.36752 0.50782 1.00000
  O15 O 0.70384 0.36752 0.00782 1.00000
  O16 O 0.20384 0.63248 0.49218 1.00000

获取直接链接