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CsK2LiI4

Alexandria ALEX

Alex-ID: agm004781817 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CsK2LiI4
Alex-ID
agm004781817
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
741.57
ų
晶胞参数 a
4.9619
Å
晶胞参数 b
8.8607
Å
晶胞参数 c
17.5697
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.26
°

组成

元素组成（原子分数）
组成信息
化学式
CsK2LiI4
Cs
2.00 · 12.5%
K
4.00 · 25.0%
Li
2.00 · 12.5%
I
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-1.4245
eV/atom
校正后总能量
-45.1415
eV
原始总能量
-45.1415
eV

电子结构

间接带隙
3.8056
eV
直接带隙
3.8056
eV
费米能级态密度
0.0000
总磁矩
-0.2622
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

Cs2LiI3 KI LiI

计算时间

2022-07-16 23:03:46.999910

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: agm004781817).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004781817
data_agm004781817
_cell_length_a     4.96192
_cell_length_b     8.86066
_cell_length_c     17.56975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.26003
_cell_volume       741.57170
_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 0.10604 0.21208 0.75000 1.00000
  Cs2 Cs 0.89396 0.78792 0.25000 1.00000
  K1 K 0.36529 0.73057 0.55181 1.00000
  K2 K 0.63471 0.26943 0.05181 1.00000
  K3 K 0.63471 0.26943 0.44819 1.00000
  K4 K 0.36529 0.73057 0.94819 1.00000
  Li1 Li 0.83179 0.66358 0.75000 1.00000
  Li2 Li 0.16821 0.33642 0.25000 1.00000
  I1 I 0.26630 0.53260 0.12537 1.00000
  I2 I 0.73370 0.46740 0.62537 1.00000
  I3 I 0.73370 0.46740 0.87463 1.00000
  I4 I 0.26630 0.53260 0.37463 1.00000
  I5 I 0.00000 0.00000 0.50000 1.00000
  I6 I 0.00000 0.00000 0.00000 1.00000
  I7 I 0.42088 0.84176 0.75000 1.00000
  I8 I 0.57912 0.15824 0.25000 1.00000
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