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K3Rb3SnCl8

Alexandria ALEX

Alex-ID: agm044776206 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K3Rb3SnCl8
Alex-ID
agm044776206
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
550.38
ų
晶胞参数 a
9.1350
Å
晶胞参数 b
9.1350
Å
晶胞参数 c
9.1350
Å
α 角
60.93
°
β 角
60.93
°
γ 角
60.93
°

组成

元素组成（原子分数）
组成信息
化学式
K3Rb3SnCl8
K
3.00 · 20.0%
Rb
3.00 · 20.0%
Sn
1.00 · 6.7%
Cl
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-2.0923
eV/atom
校正后总能量
-51.6278
eV
原始总能量
-51.6278
eV

电子结构

间接带隙
3.7407
eV
直接带隙
3.7992
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Rb6SnCl8 RbSnCl3 KCl

计算时间

2024-11-01 16:55:09.742328

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: agm044776206).

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 agm044776206
data_agm044776206
_cell_length_a     9.13503
_cell_length_b     9.13503
_cell_length_c     9.13503
_cell_angle_alpha  60.93430
_cell_angle_beta   60.93430
_cell_angle_gamma  60.93430
_cell_volume       550.38117
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75428 0.75428 0.75428 1.00000
  Cl2 Cl 0.24572 0.24572 0.24572 1.00000
  Cl3 Cl 0.78553 0.22219 0.22219 1.00000
  Cl4 Cl 0.21447 0.77781 0.77781 1.00000
  Cl5 Cl 0.22219 0.78553 0.22219 1.00000
  Cl6 Cl 0.77781 0.21447 0.77781 1.00000
  Cl7 Cl 0.22219 0.22219 0.78553 1.00000
  Cl8 Cl 0.77781 0.77781 0.21447 1.00000
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