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KBiH4

Alexandria ALEX

Alex-ID: agm005924469 · 空间群: P1 (#1)

基础信息

化学式
KBiH4
Alex-ID
agm005924469
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
212.44
ų
晶胞参数 a
17.6042
Å
晶胞参数 b
3.4813
Å
晶胞参数 c
7.1082
Å
α 角
89.90
°
β 角
141.07
°
γ 角
113.44
°

组成

元素组成(原子分数)
组成信息
化学式
KBiH4
K
2.00 · 16.7%
Bi
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1573
eV/atom
形成能
-0.0263
eV/atom
校正后总能量
-36.1998
eV
原始总能量
-36.1998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0331
eV
费米能级态密度
1.4145
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2357_spg1

分解产物

KH9 KH7 KBi2

计算时间

2023-07-10 02:32:45.939480

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: agm005924469).

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 agm005924469
data_agm005924469
_cell_length_a     17.60422
_cell_length_b     3.48127
_cell_length_c     7.10820
_cell_angle_alpha  89.89511
_cell_angle_beta   141.06908
_cell_angle_gamma  113.43524
_cell_volume       212.44049
_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 0.89210 0.36451 0.04558 1.00000
  K2 K 0.10885 0.79915 0.90277 1.00000
  Bi1 Bi 0.33226 0.74280 0.79053 1.00000
  Bi2 Bi 0.74922 0.57926 0.34460 1.00000
  H1 H 0.15073 0.38011 0.28722 1.00000
  H2 H 0.18096 0.43931 0.69615 1.00000
  H3 H 0.36281 0.81421 0.30817 1.00000
  H4 H 0.57105 0.73790 0.53570 1.00000
  H5 H 0.68608 0.45212 0.48419 1.00000
  H6 H 0.41983 0.92815 0.50019 1.00000
  H7 H 0.60294 0.79580 0.69633 1.00000
  H8 H 0.94299 0.96667 0.40859 1.00000
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