Cs5(SiSe3)2

Alexandria ALEX

Alex-ID: agm005673064 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs5(SiSe3)2

Alex-ID

agm005673064

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,129.21

Å³

晶胞参数 a

8.2530

晶胞参数 b

8.2530

晶胞参数 c

18.5286

α 角

80.22

β 角

80.22

γ 角

66.03

组成

元素组成（原子分数）

组成信息

化学式

Cs5(SiSe3)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

0.0863

eV/atom

形成能

-0.9430

eV/atom

校正后总能量

-96.6628

原始总能量

-96.6628

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

10.9279

总磁矩

0.0018

μB

其他信息

原型 ID

A2B5C6_132_spg15

分解产物

Cs2Si2Se5 Cs4SiSe4 Si

计算时间

2023-06-20 20:51:54.564418

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: agm005673064).

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 agm005673064
data_agm005673064
_cell_length_a     8.25302
_cell_length_b     8.25303
_cell_length_c     18.52855
_cell_angle_alpha  80.21502
_cell_angle_beta   80.21502
_cell_angle_gamma  66.02544
_cell_volume       1129.21290
_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 0.68216 0.21114 0.99794 1.00000
  Cs2 Cs 0.78886 0.31784 0.50206 1.00000
  Cs3 Cs 0.31784 0.78886 0.00206 1.00000
  Cs4 Cs 0.21114 0.68216 0.49794 1.00000
  Cs5 Cs 0.76562 0.91820 0.71854 1.00000
  Cs6 Cs 0.08180 0.23438 0.78146 1.00000
  Cs7 Cs 0.23438 0.08180 0.28146 1.00000
  Cs8 Cs 0.91820 0.76562 0.21854 1.00000
  Cs9 Cs 0.37832 0.62168 0.75000 1.00000
  Cs10 Cs 0.62168 0.37832 0.25000 1.00000
  Si1 Si 0.37194 0.08191 0.57148 1.00000
  Si2 Si 0.91809 0.62806 0.92852 1.00000
  Si3 Si 0.62806 0.91809 0.42852 1.00000
  Si4 Si 0.08191 0.37194 0.07148 1.00000
  Se1 Se 0.13062 0.01631 0.62363 1.00000
  Se2 Se 0.98369 0.86938 0.87637 1.00000
  Se3 Se 0.86938 0.98369 0.37637 1.00000
  Se4 Se 0.01631 0.13062 0.12363 1.00000
  Se5 Se 0.40828 0.28113 0.63427 1.00000
  Se6 Se 0.71887 0.59172 0.86573 1.00000
  Se7 Se 0.59172 0.71887 0.36573 1.00000
  Se8 Se 0.28113 0.40828 0.13427 1.00000
  Se9 Se 0.63284 0.80675 0.56043 1.00000
  Se10 Se 0.19325 0.36716 0.93957 1.00000
  Se11 Se 0.36716 0.19325 0.43957 1.00000
  Se12 Se 0.80675 0.63284 0.06043 1.00000

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