Cs2CeTi6(Cl5O)3

Alexandria ALEX

Alex-ID: agm010879451 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式

Cs2CeTi6(Cl5O)3

Alex-ID

agm010879451

元素数

位点数

空间群

P-31c (#163)

晶系

trigonal

体积

1,324.51

Å³

晶胞参数 a

9.2185

晶胞参数 b

9.2185

晶胞参数 c

17.9972

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2CeTi6(Cl5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

能量与稳定性

凸包上方能量

0.0714

eV/atom

形成能

-2.3350

eV/atom

校正后总能量

-303.4888

原始总能量

-299.2751

电子结构

间接带隙

0.0577

直接带隙

0.0577

费米能级态密度

24.6796

总磁矩

13.5092

μB

其他信息

原型 ID

AB2C3D6E15_0_spg15

分解产物

CsTi2Cl7 Cs3Ti2Cl9 Ti2O3 TiO CeCl3

计算时间

2024-09-13 12:46:25.338382

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: agm010879451).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010879451
data_agm010879451
_cell_length_a     9.21849
_cell_length_b     9.21849
_cell_length_c     17.99718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1324.50701
_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 0.33333 0.66667 0.95529 1.00000
  Cs2 Cs 0.66667 0.33333 0.04471 1.00000
  Cs3 Cs 0.33333 0.66667 0.54471 1.00000
  Cs4 Cs 0.66667 0.33333 0.45529 1.00000
  Ce1 Ce 0.33333 0.66667 0.25000 1.00000
  Ce2 Ce 0.66667 0.33333 0.75000 1.00000
  Ti1 Ti 0.78634 0.80974 0.18197 1.00000
  Ti2 Ti 0.02339 0.21366 0.18197 1.00000
  Ti3 Ti 0.21366 0.02339 0.68197 1.00000
  Ti4 Ti 0.02339 0.80974 0.31803 1.00000
  Ti5 Ti 0.97661 0.19026 0.68197 1.00000
  Ti6 Ti 0.80974 0.78634 0.68197 1.00000
  Ti7 Ti 0.78634 0.97661 0.31803 1.00000
  Ti8 Ti 0.19026 0.97661 0.18197 1.00000
  Ti9 Ti 0.97661 0.78634 0.81803 1.00000
  Ti10 Ti 0.19026 0.21366 0.31803 1.00000
  Ti11 Ti 0.21366 0.19026 0.81803 1.00000
  Ti12 Ti 0.80974 0.02339 0.81803 1.00000
  Cl1 Cl 0.47149 0.39474 0.88015 1.00000
  Cl2 Cl 0.60526 0.52851 0.61985 1.00000
  Cl3 Cl 0.80363 0.02089 0.09593 1.00000
  Cl4 Cl 0.52851 0.92324 0.38015 1.00000
  Cl5 Cl 0.20720 0.41440 0.75000 1.00000
  Cl6 Cl 0.92324 0.39474 0.61985 1.00000
  Cl7 Cl 0.47149 0.07676 0.61985 1.00000
  Cl8 Cl 0.80363 0.78274 0.40407 1.00000
  Cl9 Cl 0.97911 0.19637 0.40407 1.00000
  Cl10 Cl 0.02089 0.21726 0.90407 1.00000
  Cl11 Cl 0.78274 0.97911 0.59593 1.00000
  Cl12 Cl 0.52851 0.60526 0.11985 1.00000
  Cl13 Cl 0.19637 0.97911 0.90407 1.00000
  Cl14 Cl 0.58560 0.79280 0.75000 1.00000
  Cl15 Cl 0.41440 0.20720 0.25000 1.00000
  Cl16 Cl 0.39474 0.47149 0.38015 1.00000
  Cl17 Cl 0.20720 0.79280 0.75000 1.00000
  Cl18 Cl 0.21726 0.02089 0.40407 1.00000
  Cl19 Cl 0.92324 0.52851 0.88015 1.00000
  Cl20 Cl 0.79280 0.20720 0.25000 1.00000
  Cl21 Cl 0.07676 0.60526 0.38015 1.00000
  Cl22 Cl 0.97911 0.78274 0.09593 1.00000
  Cl23 Cl 0.78274 0.80363 0.90407 1.00000
  Cl24 Cl 0.39474 0.92324 0.11985 1.00000
  Cl25 Cl 0.60526 0.07676 0.88015 1.00000
  Cl26 Cl 0.02089 0.80363 0.59593 1.00000
  Cl27 Cl 0.19637 0.21726 0.59593 1.00000
  Cl28 Cl 0.79280 0.58560 0.25000 1.00000
  Cl29 Cl 0.07676 0.47149 0.11985 1.00000
  Cl30 Cl 0.21726 0.19637 0.09593 1.00000
  O1 O 0.81600 0.18400 0.75000 1.00000
  O2 O 0.36801 0.18400 0.75000 1.00000
  O3 O 0.81600 0.63199 0.75000 1.00000
  O4 O 0.18400 0.36801 0.25000 1.00000
  O5 O 0.18400 0.81600 0.25000 1.00000
  O6 O 0.63199 0.81600 0.25000 1.00000

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