Cs(KBi)4

Alexandria ALEX

Alex-ID: agm003594852 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Cs(KBi)4

Alex-ID

agm003594852

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

968.10

Å³

晶胞参数 a

7.1892

晶胞参数 b

11.6043

晶胞参数 c

11.6043

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs(KBi)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1526

eV/atom

形成能

-0.2174

eV/atom

校正后总能量

-45.4904

原始总能量

-45.4904

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.0440

总磁矩

2.1130

μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

KBi K3Bi CsBi

计算时间

2022-04-04 21:24:06.227015

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: agm003594852).

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 agm003594852
data_agm003594852
_cell_length_a     7.18917
_cell_length_b     11.60433
_cell_length_c     11.60433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       968.09702
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  K1 K 0.36568 0.34456 0.88940 1.00000
  K2 K 0.86568 0.61060 0.84456 1.00000
  K3 K 0.36568 0.65544 0.11060 1.00000
  K4 K 0.13432 0.15544 0.61060 1.00000
  K5 K 0.63432 0.88940 0.65544 1.00000
  K6 K 0.13432 0.84456 0.38940 1.00000
  K7 K 0.86568 0.38940 0.15544 1.00000
  K8 K 0.63432 0.11060 0.34456 1.00000
  Bi1 Bi 0.63660 0.79303 0.34540 1.00000
  Bi2 Bi 0.63660 0.20697 0.65460 1.00000
  Bi3 Bi 0.13660 0.84540 0.70697 1.00000
  Bi4 Bi 0.86340 0.29303 0.84540 1.00000
  Bi5 Bi 0.86340 0.70697 0.15460 1.00000
  Bi6 Bi 0.36340 0.34540 0.20697 1.00000
  Bi7 Bi 0.36340 0.65460 0.79303 1.00000
  Bi8 Bi 0.13660 0.15460 0.29303 1.00000

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