Cs(TiCl4)3

Alexandria ALEX

Alex-ID: agm045778454 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

Cs(TiCl4)3

Alex-ID

agm045778454

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

1,580.19

Å³

晶胞参数 a

14.1744

晶胞参数 b

14.1744

晶胞参数 c

14.1744

α 角

50.87

β 角

50.87

γ 角

50.87

组成

元素组成（原子分数）

组成信息

化学式

Cs(TiCl4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-2.0795

eV/atom

校正后总能量

-145.7203

原始总能量

-145.7203

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

21.9083

总磁矩

2.0418

μB

其他信息

原型 ID

AB3C12_3_spg161

分解产物

TiCl3 Cs2TiCl6 TiCl4

计算时间

2024-12-10 17:36:30

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: agm045778454).

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

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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 agm045778454
data_agm045778454
_cell_length_a     14.17436
_cell_length_b     14.17436
_cell_length_c     14.17436
_cell_angle_alpha  50.87045
_cell_angle_beta   50.87045
_cell_angle_gamma  50.87045
_cell_volume       1580.18669
_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 0.06392 0.06392 0.06392 1.00000
  Cs2 Cs 0.56392 0.56392 0.56392 1.00000
  Ti1 Ti 0.95232 0.70652 0.34056 1.00000
  Ti2 Ti 0.84056 0.20652 0.45232 1.00000
  Ti3 Ti 0.45232 0.84056 0.20652 1.00000
  Ti4 Ti 0.70652 0.34056 0.95232 1.00000
  Ti5 Ti 0.34056 0.95232 0.70652 1.00000
  Ti6 Ti 0.20652 0.45232 0.84056 1.00000
  Cl1 Cl 0.73905 0.13825 0.10770 1.00000
  Cl2 Cl 0.83625 0.24577 0.27610 1.00000
  Cl3 Cl 0.52422 0.97767 0.00423 1.00000
  Cl4 Cl 0.89848 0.85063 0.40134 1.00000
  Cl5 Cl 0.90134 0.35063 0.39848 1.00000
  Cl6 Cl 0.50423 0.47767 0.02422 1.00000
  Cl7 Cl 0.77610 0.74577 0.33625 1.00000
  Cl8 Cl 0.97767 0.00423 0.52422 1.00000
  Cl9 Cl 0.60770 0.63825 0.23905 1.00000
  Cl10 Cl 0.27610 0.83625 0.24577 1.00000
  Cl11 Cl 0.39848 0.90134 0.35063 1.00000
  Cl12 Cl 0.63825 0.23905 0.60770 1.00000
  Cl13 Cl 0.47767 0.02422 0.50423 1.00000
  Cl14 Cl 0.10770 0.73905 0.13825 1.00000
  Cl15 Cl 0.85063 0.40134 0.89848 1.00000
  Cl16 Cl 0.74577 0.33625 0.77610 1.00000
  Cl17 Cl 0.33625 0.77610 0.74577 1.00000
  Cl18 Cl 0.02422 0.50423 0.47767 1.00000
  Cl19 Cl 0.23905 0.60770 0.63825 1.00000
  Cl20 Cl 0.40134 0.89848 0.85063 1.00000
  Cl21 Cl 0.35063 0.39848 0.90134 1.00000
  Cl22 Cl 0.13825 0.10770 0.73905 1.00000
  Cl23 Cl 0.24577 0.27610 0.83625 1.00000
  Cl24 Cl 0.00423 0.52422 0.97767 1.00000

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