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Cs2SiRuCl6

Alexandria ALEX

Alex-ID: agm004472973 · 空间群: Fm-3m (#225)

基础信息

化学式
Cs2SiRuCl6
Alex-ID
agm004472973
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
261.09
ų
晶胞参数 a
7.1751
Å
晶胞参数 b
7.1751
Å
晶胞参数 c
7.1736
Å
α 角
59.99
°
β 角
59.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2SiRuCl6
Cs
2.00 · 20.0%
Ru
1.00 · 10.0%
Si
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4052
eV/atom
形成能
-1.3607
eV/atom
校正后总能量
-37.5418
eV
原始总能量
-37.5418
eV

电子结构

间接带隙
0.2433
eV
直接带隙
0.3830
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

SiCl4 CsCl Ru

计算时间

2017-09-13 09:41:44

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: agm004472973).

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 agm004472973
data_agm004472973
_cell_length_a     7.17513
_cell_length_b     7.17513
_cell_length_c     7.17355
_cell_angle_alpha  59.99271
_cell_angle_beta   59.99271
_cell_angle_gamma  90.00000
_cell_volume       261.08590
_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
  Cs1 Cs 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24356 0.24356 0.51288 1.00000
  Cl2 Cl 0.75644 0.75644 0.48712 1.00000
  Cl3 Cl 0.24358 0.24358 0.00000 1.00000
  Cl4 Cl 0.75642 0.75642 0.00000 1.00000
  Cl5 Cl 0.75642 0.24358 0.00000 1.00000
  Cl6 Cl 0.24358 0.75642 0.00000 1.00000
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