Bi3(TeCl5)2

Alexandria ALEX

Alex-ID: agm005290237 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Bi3(TeCl5)2

Alex-ID

agm005290237

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,032.38

Å³

晶胞参数 a

7.7128

晶胞参数 b

9.5834

晶胞参数 c

14.5156

α 角

77.95

β 角

79.81

γ 角

86.45

组成

元素组成（原子分数）

组成信息

化学式

Bi3(TeCl5)2

6.00 · 20.0%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-1.2092

eV/atom

校正后总能量

-97.2061

原始总能量

-97.2061

电子结构

间接带隙

1.4333

直接带隙

1.4342

费米能级态密度

-0.0006

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C10_81_spg2

分解产物

TeCl4 Te BiCl3

计算时间

2023-05-14 05:03:59.724846

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: agm005290237).

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 agm005290237
data_agm005290237
_cell_length_a     7.71276
_cell_length_b     9.58340
_cell_length_c     14.51562
_cell_angle_alpha  77.94802
_cell_angle_beta   79.81262
_cell_angle_gamma  86.45067
_cell_volume       1032.37587
_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
  Bi1 Bi 0.91703 0.01351 0.83128 1.00000
  Bi2 Bi 0.08297 0.98649 0.16872 1.00000
  Bi3 Bi 0.82248 0.50519 0.24253 1.00000
  Bi4 Bi 0.17752 0.49481 0.75747 1.00000
  Bi5 Bi 0.35912 0.72431 0.98027 1.00000
  Bi6 Bi 0.64088 0.27569 0.01973 1.00000
  Te1 Te 0.61438 0.87136 0.59333 1.00000
  Te2 Te 0.38562 0.12864 0.40667 1.00000
  Te3 Te 0.36061 0.84664 0.48917 1.00000
  Te4 Te 0.63939 0.15336 0.51083 1.00000
  Cl1 Cl 0.76792 0.99897 0.03262 1.00000
  Cl2 Cl 0.23208 0.00103 0.96738 1.00000
  Cl3 Cl 0.43367 0.47794 0.90152 1.00000
  Cl4 Cl 0.56633 0.52206 0.09848 1.00000
  Cl5 Cl 0.70022 0.80275 0.85501 1.00000
  Cl6 Cl 0.29978 0.19725 0.14499 1.00000
  Cl7 Cl 0.81148 0.76714 0.26893 1.00000
  Cl8 Cl 0.18852 0.23286 0.73107 1.00000
  Cl9 Cl 0.21426 0.78097 0.81259 1.00000
  Cl10 Cl 0.78574 0.21903 0.18741 1.00000
  Cl11 Cl 0.66739 0.20579 0.82413 1.00000
  Cl12 Cl 0.33261 0.79421 0.17587 1.00000
  Cl13 Cl 0.94974 0.36980 0.94146 1.00000
  Cl14 Cl 0.05026 0.63020 0.05854 1.00000
  Cl15 Cl 0.54694 0.45074 0.37351 1.00000
  Cl16 Cl 0.45306 0.54926 0.62649 1.00000
  Cl17 Cl 0.96885 0.59404 0.64422 1.00000
  Cl18 Cl 0.03115 0.40596 0.35578 1.00000
  Cl19 Cl 0.92945 0.01807 0.64897 1.00000
  Cl20 Cl 0.07055 0.98193 0.35103 1.00000

获取直接链接