Cs5(BeI6)2

Alexandria ALEX

Alex-ID: agm005647616 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs5(BeI6)2

Alex-ID

agm005647616

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

952.27

Å³

晶胞参数 a

9.9666

晶胞参数 b

10.4494

晶胞参数 c

11.4541

α 角

114.61

β 角

115.79

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs5(BeI6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0874

eV/atom

形成能

-0.9368

eV/atom

校正后总能量

-48.1355

原始总能量

-48.1355

电子结构

间接带隙

0.0000

直接带隙

0.0129

费米能级态密度

20.9263

总磁矩

0.2799

μB

其他信息

原型 ID

A2B5C12_276_spg12

分解产物

CsI3 CsBeI3 Cs3BeI5

计算时间

2023-06-27 17:25:56.354448

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: agm005647616).

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 agm005647616
data_agm005647616
_cell_length_a     9.96664
_cell_length_b     10.44938
_cell_length_c     11.45409
_cell_angle_alpha  114.61186
_cell_angle_beta   115.78970
_cell_angle_gamma  89.99998
_cell_volume       952.27193
_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 0.76093 0.54825 0.52186 1.00000
  Cs2 Cs 0.68473 0.97851 0.36947 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.31527 0.02149 0.63053 1.00000
  Cs5 Cs 0.23907 0.45175 0.47814 1.00000
  Be1 Be 0.15821 0.00000 1.00000 1.00000
  Be2 Be 0.84179 1.00000 0.00000 1.00000
  I1 I 0.06883 0.92574 0.13766 1.00000
  I2 I 0.80151 0.19748 0.17376 1.00000
  I3 I 0.37225 0.19748 0.17376 1.00000
  I4 I 0.95687 0.70075 0.36185 1.00000
  I5 I 0.40498 0.70075 0.36185 1.00000
  I6 I 0.52141 0.39328 0.04283 1.00000
  I7 I 0.47859 0.60672 0.95717 1.00000
  I8 I 0.04313 0.29925 0.63815 1.00000
  I9 I 0.59502 0.29925 0.63815 1.00000
  I10 I 0.19849 0.80252 0.82624 1.00000
  I11 I 0.62775 0.80252 0.82624 1.00000
  I12 I 0.93117 0.07426 0.86234 1.00000

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