K5(BiCl6)2

Alexandria ALEX

Alex-ID: agm003371982 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K5(BiCl6)2

Alex-ID

agm003371982

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

680.27

Å³

晶胞参数 a

7.9405

晶胞参数 b

9.6611

晶胞参数 c

10.2216

α 角

106.27

β 角

90.00

γ 角

114.26

组成

元素组成（原子分数）

组成信息

化学式

K5(BiCl6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0916

eV/atom

形成能

-1.7760

eV/atom

校正后总能量

-62.0631

原始总能量

-62.0631

电子结构

间接带隙

0.0000

直接带隙

0.0097

费米能级态密度

5.0578

总磁矩

1.1620

μB

其他信息

原型 ID

A2B5C12_4_spg12

分解产物

KCl3 K3Bi2Cl9 K3BiCl6

计算时间

2022-03-11 22:42:08.807060

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: agm003371982).

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 agm003371982
data_agm003371982
_cell_length_a     7.94049
_cell_length_b     9.66115
_cell_length_c     10.22157
_cell_angle_alpha  106.27210
_cell_angle_beta   90.00000
_cell_angle_gamma  114.26452
_cell_volume       680.26524
_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
  K1 K 0.29127 0.58255 0.63488 1.00000
  K2 K 0.30473 0.60947 0.16592 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.69527 0.39053 0.83408 1.00000
  K5 K 0.70873 0.41745 0.36512 1.00000
  Bi1 Bi 0.74842 0.00000 0.00000 1.00000
  Bi2 Bi 0.25158 0.00000 0.00000 1.00000
  Cl1 Cl 0.00302 0.00604 0.18795 1.00000
  Cl2 Cl 0.10398 0.68007 0.92179 1.00000
  Cl3 Cl 0.57609 0.68007 0.92179 1.00000
  Cl4 Cl 0.12598 0.71028 0.43294 1.00000
  Cl5 Cl 0.58430 0.71028 0.43294 1.00000
  Cl6 Cl 0.49697 0.99394 0.80715 1.00000
  Cl7 Cl 0.50303 0.00606 0.19285 1.00000
  Cl8 Cl 0.87402 0.28972 0.56706 1.00000
  Cl9 Cl 0.41570 0.28972 0.56706 1.00000
  Cl10 Cl 0.89602 0.31993 0.07821 1.00000
  Cl11 Cl 0.42391 0.31993 0.07821 1.00000
  Cl12 Cl 0.99698 0.99396 0.81205 1.00000

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