Rb5(SiS3)2

Alexandria ALEX

Alex-ID: agm005673085 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb5(SiS3)2

Alex-ID

agm005673085

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

906.42

Å³

晶胞参数 a

7.6721

晶胞参数 b

7.6721

晶胞参数 c

17.3166

α 角

80.03

β 角

80.03

γ 角

65.33

组成

元素组成（原子分数）

组成信息

化学式

Rb5(SiS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1182

eV/atom

形成能

-1.3160

eV/atom

校正后总能量

-115.1127

原始总能量

-107.1511

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.5027

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

Rb4SiS4 Rb2SiS3 Si

计算时间

2023-06-20 21:03:34.089924

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: agm005673085).

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 agm005673085
data_agm005673085
_cell_length_a     7.67211
_cell_length_b     7.67211
_cell_length_c     17.31658
_cell_angle_alpha  80.03303
_cell_angle_beta   80.03302
_cell_angle_gamma  65.32512
_cell_volume       906.42131
_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 0.68292 0.20719 0.99701 1.00000
  Rb2 Rb 0.79281 0.31708 0.50299 1.00000
  Rb3 Rb 0.31708 0.79281 0.00299 1.00000
  Rb4 Rb 0.20719 0.68292 0.49701 1.00000
  Rb5 Rb 0.75925 0.92619 0.72231 1.00000
  Rb6 Rb 0.07381 0.24075 0.77769 1.00000
  Rb7 Rb 0.24075 0.07381 0.27769 1.00000
  Rb8 Rb 0.92619 0.75925 0.22231 1.00000
  Rb9 Rb 0.38185 0.61815 0.75000 1.00000
  Rb10 Rb 0.61815 0.38185 0.25000 1.00000
  Si1 Si 0.36753 0.08338 0.57201 1.00000
  Si2 Si 0.91662 0.63247 0.92799 1.00000
  Si3 Si 0.63247 0.91662 0.42799 1.00000
  Si4 Si 0.08338 0.36753 0.07201 1.00000
  S1 S 0.13074 0.01246 0.62321 1.00000
  S2 S 0.98754 0.86926 0.87679 1.00000
  S3 S 0.86926 0.98754 0.37679 1.00000
  S4 S 0.01246 0.13074 0.12321 1.00000
  S5 S 0.40378 0.28365 0.63220 1.00000
  S6 S 0.71635 0.59622 0.86780 1.00000
  S7 S 0.59622 0.71635 0.36780 1.00000
  S8 S 0.28365 0.40378 0.13220 1.00000
  S9 S 0.63945 0.81351 0.55842 1.00000
  S10 S 0.18649 0.36055 0.94158 1.00000
  S11 S 0.36055 0.18649 0.44158 1.00000
  S12 S 0.81351 0.63945 0.05842 1.00000

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