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K2Sn(Cl2O)2

Alexandria ALEX

Alex-ID: agm002363787 · 空间群: C2/m (#12)

基础信息

化学式
K2Sn(Cl2O)2
Alex-ID
agm002363787
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
229.44
ų
晶胞参数 a
5.8217
Å
晶胞参数 b
6.7097
Å
晶胞参数 c
6.7163
Å
α 角
63.70
°
β 角
79.25
°
γ 角
79.22
°

组成

元素组成(原子分数)
组成信息
化学式
K2Sn(Cl2O)2
K
2.00 · 22.2%
Sn
1.00 · 11.1%
O
2.00 · 22.2%
Cl
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.3642
eV/atom
形成能
-1.4892
eV/atom
校正后总能量
-34.5415
eV
原始总能量
-33.1369
eV

电子结构

间接带隙
0.3242
eV
直接带隙
0.3704
eV
费米能级态密度
0.9727
总磁矩
2.0024
μB

其他信息

原型 ID

AB2C2D4_8_spg12

分解产物

K2SnCl6 KClO4 KCl SnO2

计算时间

2019-02-09 02:27:05

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: agm002363787).

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 agm002363787
data_agm002363787
_cell_length_a     5.82173
_cell_length_b     6.70968
_cell_length_c     6.71629
_cell_angle_alpha  63.69851
_cell_angle_beta   79.25405
_cell_angle_gamma  79.21623
_cell_volume       229.43542
_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
  K1 K 0.69187 0.67017 0.67145 1.00000
  K2 K 0.30813 0.32995 0.32842 1.00000
  Sn1 Sn 0.99999 0.00000 0.00001 1.00000
  O1 O 0.72117 0.14655 0.14441 1.00000
  O2 O 0.27880 0.85333 0.85574 1.00000
  Cl1 Cl 0.80318 0.65255 0.15310 1.00000
  Cl2 Cl 0.19608 0.84754 0.34754 1.00000
  Cl3 Cl 0.19683 0.34742 0.84687 1.00000
  Cl4 Cl 0.80391 0.15249 0.65247 1.00000
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