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Cs3(K2Bi)2

Alexandria ALEX

Alex-ID: agm005641075 · 空间群: C2/m (#12)

基础信息

化学式
Cs3(K2Bi)2
Alex-ID
agm005641075
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
509.12
ų
晶胞参数 a
6.4391
Å
晶胞参数 b
8.2487
Å
晶胞参数 c
11.0159
Å
α 角
107.52
°
β 角
89.99
°
γ 角
112.97
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3(K2Bi)2
Cs
3.00 · 33.3%
K
4.00 · 44.4%
Bi
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-0.2802
eV/atom
校正后总能量
-17.2618
eV
原始总能量
-17.2618
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
2.6047
总磁矩
0.3797
μB

其他信息

原型 ID

A2B3C4_1081_spg12

分解产物

Cs2KBi K3Bi Cs

计算时间

2023-06-27 06:41:17.307912

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: agm005641075).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005641075
data_agm005641075
_cell_length_a     6.43913
_cell_length_b     8.24865
_cell_length_c     11.01588
_cell_angle_alpha  107.51753
_cell_angle_beta   89.98823
_cell_angle_gamma  112.97060
_cell_volume       509.11974
_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 0.47148 0.94302 0.68489 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.52852 0.05698 0.31511 1.00000
  K1 K 0.72667 0.45332 0.08017 1.00000
  K2 K 0.18346 0.36689 0.55161 1.00000
  K3 K 0.81654 0.63311 0.44839 1.00000
  K4 K 0.27333 0.54668 0.91983 1.00000
  Bi1 Bi 0.25767 0.51537 0.26502 1.00000
  Bi2 Bi 0.74233 0.48463 0.73498 1.00000
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