K2Sn4Cl9

Alexandria ALEX

Alex-ID: agm005641985 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

K2Sn4Cl9

Alex-ID

agm005641985

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,039.70

Å³

晶胞参数 a

8.1700

晶胞参数 b

8.4939

晶胞参数 c

19.0451

α 角

92.58

β 角

85.96

γ 角

52.52

组成

元素组成（原子分数）

组成信息

化学式

K2Sn4Cl9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0727

eV/atom

形成能

-1.5287

eV/atom

校正后总能量

-104.8617

原始总能量

-104.8617

电子结构

间接带隙

0.4636

直接带隙

0.4636

费米能级态密度

-0.1508

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_118_spg2

分解产物

KSn2Cl5 KSnCl3 Sn

计算时间

2023-06-16 02:49:50.028331

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: agm005641985).

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 agm005641985
data_agm005641985
_cell_length_a     8.17003
_cell_length_b     8.49391
_cell_length_c     19.04507
_cell_angle_alpha  92.57830
_cell_angle_beta   85.95874
_cell_angle_gamma  52.51730
_cell_volume       1039.69906
_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 0.99911 0.97861 0.36130 1.00000
  K2 K 0.97532 0.99969 0.13096 1.00000
  K3 K 0.00089 0.02139 0.63870 1.00000
  K4 K 0.02468 0.00031 0.86904 1.00000
  Sn1 Sn 0.37276 0.30364 0.03749 1.00000
  Sn2 Sn 0.33009 0.32457 0.49095 1.00000
  Sn3 Sn 0.62724 0.69636 0.96251 1.00000
  Sn4 Sn 0.26796 0.32722 0.20823 1.00000
  Sn5 Sn 0.66991 0.67543 0.50905 1.00000
  Sn6 Sn 0.68279 0.58547 0.28982 1.00000
  Sn7 Sn 0.31721 0.41453 0.71018 1.00000
  Sn8 Sn 0.73204 0.67278 0.79177 1.00000
  Cl1 Cl 0.98500 0.28917 0.76404 1.00000
  Cl2 Cl 0.35725 0.69573 0.73260 1.00000
  Cl3 Cl 0.64403 0.13348 0.75878 1.00000
  Cl4 Cl 0.01500 0.71083 0.23596 1.00000
  Cl5 Cl 0.64275 0.30427 0.26740 1.00000
  Cl6 Cl 0.35597 0.86652 0.24122 1.00000
  Cl7 Cl 0.69357 0.88624 0.42160 1.00000
  Cl8 Cl 0.98337 0.34725 0.42822 1.00000
  Cl9 Cl 0.42410 0.67151 0.42124 1.00000
  Cl10 Cl 0.57481 0.95632 0.08244 1.00000
  Cl11 Cl 0.28272 0.75486 0.99263 1.00000
  Cl12 Cl 0.95761 0.37832 0.14968 1.00000
  Cl13 Cl 0.30643 0.11376 0.57840 1.00000
  Cl14 Cl 0.01663 0.65275 0.57178 1.00000
  Cl15 Cl 0.57590 0.32849 0.57876 1.00000
  Cl16 Cl 0.42519 0.04368 0.91756 1.00000
  Cl17 Cl 0.71728 0.24514 0.00737 1.00000
  Cl18 Cl 0.04239 0.62168 0.85032 1.00000

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