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Cs4KI5

Alexandria ALEX

Alex-ID: agm059666017 · 空间群: Immm (#71)

基础信息

化学式
Cs4KI5
Alex-ID
agm059666017
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
574.36
ų
晶胞参数 a
5.4294
Å
晶胞参数 b
7.7383
Å
晶胞参数 c
14.4596
Å
α 角
105.45
°
β 角
100.80
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4KI5
Cs
4.00 · 40.0%
K
1.00 · 10.0%
I
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-1.5283
eV/atom
校正后总能量
-27.5616
eV
原始总能量
-27.5616
eV

电子结构

间接带隙
3.8338
eV
直接带隙
3.8338
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C5_489_spg12

分解产物

KI CsI

计算时间

2025-03-16 05:21:04

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: agm059666017).

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 agm059666017
data_agm059666017
_cell_length_a     5.42939
_cell_length_b     7.73832
_cell_length_c     14.45958
_cell_angle_alpha  105.45244
_cell_angle_beta   100.80142
_cell_angle_gamma  90.02999
_cell_volume       574.35752
_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 0.39951 0.39987 0.80076 1.00000
  Cs2 Cs 0.80605 0.80448 0.60906 1.00000
  Cs3 Cs 0.19395 0.19552 0.39094 1.00000
  Cs4 Cs 0.60049 0.60013 0.19924 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  I1 I 0.58899 0.09061 0.18012 1.00000
  I2 I 0.79642 0.29799 0.59593 1.00000
  I3 I 0.20358 0.70201 0.40407 1.00000
  I4 I 0.00000 0.50000 0.00000 1.00000
  I5 I 0.41101 0.90939 0.81988 1.00000
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