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CsTiI6

Alexandria ALEX

Alex-ID: agm005752011 · 空间群: P-1 (#2)

基础信息

化学式
CsTiI6
Alex-ID
agm005752011
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
358.92
ų
晶胞参数 a
8.1624
Å
晶胞参数 b
6.8638
Å
晶胞参数 c
7.1952
Å
α 角
101.04
°
β 角
98.43
°
γ 角
111.04
°

组成

元素组成(原子分数)
组成信息
化学式
CsTiI6
Cs
1.00 · 12.5%
Ti
1.00 · 12.5%
I
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
-0.7778
eV/atom
校正后总能量
-24.2742
eV
原始总能量
-24.2742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.3979
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC6_287_spg2

分解产物

Cs2TiI6 CsI3 TiI4

计算时间

2023-07-25 06:42:36.589449

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: agm005752011).

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 agm005752011
data_agm005752011
_cell_length_a     8.16243
_cell_length_b     6.86381
_cell_length_c     7.19523
_cell_angle_alpha  101.04016
_cell_angle_beta   98.43490
_cell_angle_gamma  111.04075
_cell_volume       358.91757
_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 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  I1 I 0.29750 0.34476 0.23861 1.00000
  I2 I 0.94774 0.79850 0.30255 1.00000
  I3 I 0.21973 0.79204 0.90202 1.00000
  I4 I 0.05226 0.20150 0.69745 1.00000
  I5 I 0.70250 0.65524 0.76139 1.00000
  I6 I 0.78027 0.20796 0.09798 1.00000
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