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K2BiH8Au

Alexandria ALEX

Alex-ID: agm007245779 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
K2BiH8Au
Alex-ID
agm007245779
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
197.16
ų
晶胞参数 a
4.9072
Å
晶胞参数 b
4.9072
Å
晶胞参数 c
10.0850
Å
α 角
91.22
°
β 角
91.22
°
γ 角
54.30
°

组成

元素组成（原子分数）
组成信息
化学式
K2BiH8Au
K
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1819
eV/atom
形成能
-0.0286
eV/atom
校正后总能量
-35.6238
eV
原始总能量
-35.6238
eV

电子结构

间接带隙
0.4403
eV
直接带隙
0.7078
eV
费米能级态密度
0.1186
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_24_spg164

分解产物

KH7 KH6Au KBi2 KH2Au

计算时间

2024-02-10 17:33:11

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: agm007245779).

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 agm007245779
data_agm007245779
_cell_length_a     4.90725
_cell_length_b     4.90725
_cell_length_c     10.08499
_cell_angle_alpha  91.21994
_cell_angle_beta   91.21994
_cell_angle_gamma  54.29755
_cell_volume       197.15815
_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 0.29654 0.29654 0.24258 1.00000
  K2 K 0.66018 0.66018 0.76146 1.00000
  Bi1 Bi 0.98822 0.98822 0.50014 1.00000
  H1 H 0.14415 0.14415 0.92917 1.00000
  H2 H 0.17388 0.64967 0.90162 1.00000
  H3 H 0.64967 0.17388 0.90162 1.00000
  H4 H 0.81158 0.81158 0.07333 1.00000
  H5 H 0.78217 0.30566 0.10074 1.00000
  H6 H 0.30566 0.78217 0.10074 1.00000
  H7 H 0.46415 0.46415 0.50078 1.00000
  H8 H 0.77610 0.77610 0.48663 1.00000
  Au1 Au 0.97782 0.97782 0.00117 1.00000
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