Rb2SnCl7

Alexandria ALEX

Alex-ID: agm005847747 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb2SnCl7

Alex-ID

agm005847747

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

701.37

Å³

晶胞参数 a

7.3955

晶胞参数 b

11.5834

晶胞参数 c

9.6418

α 角

95.14

β 角

67.45

γ 角

71.38

组成

元素组成（原子分数）

组成信息

化学式

Rb2SnCl7

4.00 · 20.0%

2.00 · 10.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.1560

eV/atom

形成能

-1.5860

eV/atom

校正后总能量

-61.1490

原始总能量

-61.1490

电子结构

间接带隙

0.6940

直接带隙

0.7028

费米能级态密度

-0.4781

总磁矩

1.9942

μB

其他信息

原型 ID

AB2C7_305_spg15

分解产物

Rb2SnCl6 RbCl5 SnCl4

计算时间

2023-07-25 19:37:59.975675

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: agm005847747).

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 agm005847747
data_agm005847747
_cell_length_a     7.39550
_cell_length_b     11.58342
_cell_length_c     9.64177
_cell_angle_alpha  95.13808
_cell_angle_beta   67.44850
_cell_angle_gamma  71.38376
_cell_volume       701.37093
_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
  Rb1 Rb 0.75068 0.92561 0.74337 1.00000
  Rb2 Rb 0.58033 0.42561 0.24337 1.00000
  Rb3 Rb 0.41967 0.57439 0.75663 1.00000
  Rb4 Rb 0.24932 0.07439 0.25663 1.00000
  Sn1 Sn 0.01655 0.25000 0.75000 1.00000
  Sn2 Sn 0.98345 0.75000 0.25000 1.00000
  Cl1 Cl 0.82193 0.47227 0.87588 1.00000
  Cl2 Cl 0.82992 0.97227 0.37588 1.00000
  Cl3 Cl 0.38263 0.83348 0.96673 1.00000
  Cl4 Cl 0.28968 0.28564 0.54956 1.00000
  Cl5 Cl 0.68050 0.25000 0.75000 1.00000
  Cl6 Cl 0.81716 0.33348 0.46673 1.00000
  Cl7 Cl 0.12488 0.21436 0.95044 1.00000
  Cl8 Cl 0.87512 0.78564 0.04956 1.00000
  Cl9 Cl 0.18284 0.66652 0.53327 1.00000
  Cl10 Cl 0.31950 0.75000 0.25000 1.00000
  Cl11 Cl 0.71032 0.71436 0.45044 1.00000
  Cl12 Cl 0.61737 0.16652 0.03327 1.00000
  Cl13 Cl 0.17008 0.02773 0.62412 1.00000
  Cl14 Cl 0.17807 0.52773 0.12412 1.00000

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