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Cs2CdI

Alexandria ALEX

Alex-ID: agm005490264 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CdI
Alex-ID
agm005490264
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
542.39
ų
晶胞参数 a
8.9011
Å
晶胞参数 b
8.9011
Å
晶胞参数 c
8.9011
Å
α 角
108.48
°
β 角
108.48
°
γ 角
111.48
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CdI
Cs
4.00 · 50.0%
Cd
2.00 · 25.0%
I
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2137
eV/atom
形成能
-0.5911
eV/atom
校正后总能量
-13.1018
eV
原始总能量
-13.1018
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0578
eV
费米能级态密度
6.2212
总磁矩
1.3220
μB

其他信息

原型 ID

ABC2_1063_spg122

分解产物

Cs3Cd2 Cs3Cd8 CsI

计算时间

2023-03-18 17:16:03.820466

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: agm005490264).

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 agm005490264
data_agm005490264
_cell_length_a     8.90114
_cell_length_b     8.90114
_cell_length_c     8.90114
_cell_angle_alpha  108.47595
_cell_angle_beta   108.47595
_cell_angle_gamma  111.48064
_cell_volume       542.39142
_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 0.62500 0.10483 0.97983 1.00000
  Cs2 Cs 0.12500 0.64517 0.02017 1.00000
  Cs3 Cs 0.35483 0.37500 0.47983 1.00000
  Cs4 Cs 0.89517 0.87500 0.52017 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  I1 I 0.25000 0.75000 0.50000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
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