Li2Cd4Cl9

Alexandria ALEX

Alex-ID: agm005641740 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Li2Cd4Cl9

Alex-ID

agm005641740

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

731.00

Å³

晶胞参数 a

6.7541

晶胞参数 b

6.7567

晶胞参数 c

18.4925

α 角

89.99

β 角

90.00

γ 角

60.02

组成

元素组成（原子分数）

组成信息

化学式

Li2Cd4Cl9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1067

eV/atom

形成能

-1.4972

eV/atom

校正后总能量

-82.5284

原始总能量

-82.5284

电子结构

间接带隙

0.0000

直接带隙

0.0829

费米能级态密度

5.5507

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

CdCl2 Cd LiCl

计算时间

2023-06-15 10:43:49.609298

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: agm005641740).

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 agm005641740
data_agm005641740
_cell_length_a     6.75406
_cell_length_b     6.75674
_cell_length_c     18.49253
_cell_angle_alpha  89.99028
_cell_angle_beta   90.00352
_cell_angle_gamma  60.02008
_cell_volume       730.99924
_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
  Li1 Li 0.99848 0.00175 0.34438 1.00000
  Li2 Li 0.99953 0.99913 0.15499 1.00000
  Li3 Li 0.00152 0.99825 0.65562 1.00000
  Li4 Li 0.00047 0.00087 0.84501 1.00000
  Cd1 Cd 0.33333 0.33330 0.98363 1.00000
  Cd2 Cd 0.33340 0.33339 0.48367 1.00000
  Cd3 Cd 0.66667 0.66670 0.01637 1.00000
  Cd4 Cd 0.33239 0.33356 0.18592 1.00000
  Cd5 Cd 0.66660 0.66661 0.51633 1.00000
  Cd6 Cd 0.66564 0.66715 0.31424 1.00000
  Cd7 Cd 0.33436 0.33285 0.68576 1.00000
  Cd8 Cd 0.66761 0.66644 0.81408 1.00000
  Cl1 Cl 0.00120 0.29925 0.75016 1.00000
  Cl2 Cl 0.30050 0.69981 0.74999 1.00000
  Cl3 Cl 0.70137 0.99989 0.75005 1.00000
  Cl4 Cl 0.99880 0.70075 0.24984 1.00000
  Cl5 Cl 0.69950 0.30019 0.25001 1.00000
  Cl6 Cl 0.29863 0.00011 0.24995 1.00000
  Cl7 Cl 0.67197 0.97870 0.41622 1.00000
  Cl8 Cl 0.97807 0.34973 0.41625 1.00000
  Cl9 Cl 0.34867 0.67283 0.41631 1.00000
  Cl10 Cl 0.65036 0.02165 0.08377 1.00000
  Cl11 Cl 0.32761 0.65049 0.08373 1.00000
  Cl12 Cl 0.02147 0.32725 0.08360 1.00000
  Cl13 Cl 0.32803 0.02130 0.58378 1.00000
  Cl14 Cl 0.02193 0.65027 0.58375 1.00000
  Cl15 Cl 0.65133 0.32717 0.58369 1.00000
  Cl16 Cl 0.34964 0.97835 0.91623 1.00000
  Cl17 Cl 0.67239 0.34951 0.91627 1.00000
  Cl18 Cl 0.97853 0.67275 0.91640 1.00000

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