Cs2TaCl7

Alexandria ALEX

Alex-ID: agm005849385 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs2TaCl7

Alex-ID

agm005849385

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

702.80

Å³

晶胞参数 a

8.0945

晶胞参数 b

10.6141

晶胞参数 c

9.7497

α 角

84.26

β 角

65.47

γ 角

67.59

组成

元素组成（原子分数）

组成信息

化学式

Cs2TaCl7

4.00 · 20.0%

2.00 · 10.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.0982

eV/atom

形成能

-1.9750

eV/atom

校正后总能量

-84.1848

原始总能量

-84.1848

电子结构

间接带隙

1.5699

直接带隙

1.5749

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_300_spg15

分解产物

CsTaCl6 CsCl

计算时间

2023-07-25 16:19:56.629948

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: agm005849385).

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 agm005849385
data_agm005849385
_cell_length_a     8.09453
_cell_length_b     10.61410
_cell_length_c     9.74972
_cell_angle_alpha  84.26301
_cell_angle_beta   65.47339
_cell_angle_gamma  67.58513
_cell_volume       702.80198
_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 0.57676 0.95349 0.72910 1.00000
  Cs2 Cs 0.74065 0.45349 0.22910 1.00000
  Cs3 Cs 0.25935 0.54651 0.77090 1.00000
  Cs4 Cs 0.42324 0.04651 0.27090 1.00000
  Ta1 Ta 0.95865 0.25000 0.75000 1.00000
  Ta2 Ta 0.04135 0.75000 0.25000 1.00000
  Cl1 Cl 0.80923 0.48823 0.81540 1.00000
  Cl2 Cl 0.88714 0.98823 0.31540 1.00000
  Cl3 Cl 0.23697 0.80088 0.99180 1.00000
  Cl4 Cl 0.29397 0.25749 0.58347 1.00000
  Cl5 Cl 0.65218 0.25000 0.75000 1.00000
  Cl6 Cl 0.97034 0.30088 0.49180 1.00000
  Cl7 Cl 0.13493 0.24251 0.91653 1.00000
  Cl8 Cl 0.86507 0.75749 0.08347 1.00000
  Cl9 Cl 0.02966 0.69912 0.50820 1.00000
  Cl10 Cl 0.34782 0.75000 0.25000 1.00000
  Cl11 Cl 0.70603 0.74251 0.41653 1.00000
  Cl12 Cl 0.76303 0.19912 0.00820 1.00000
  Cl13 Cl 0.11286 0.01177 0.68460 1.00000
  Cl14 Cl 0.19077 0.51177 0.18460 1.00000

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