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BiH2Pb

Alexandria ALEX

Alex-ID: agm005696243 · 空间群: P-1 (#2)

基础信息

化学式
BiH2Pb
Alex-ID
agm005696243
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
161.44
ų
晶胞参数 a
8.2781
Å
晶胞参数 b
3.2976
Å
晶胞参数 c
11.2622
Å
α 角
39.53
°
β 角
122.98
°
γ 角
121.10
°

组成

元素组成(原子分数)
组成信息
化学式
BiH2Pb
Bi
2.00 · 25.0%
H
4.00 · 50.0%
Pb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3085
eV/atom
形成能
0.2765
eV/atom
校正后总能量
-25.9255
eV
原始总能量
-25.9255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0368
eV
费米能级态密度
1.5154
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8823_spg2

分解产物

BiH2 Pb

计算时间

2023-07-09 23:06:32.704817

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: agm005696243).

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 agm005696243
data_agm005696243
_cell_length_a     8.27812
_cell_length_b     3.29758
_cell_length_c     11.26217
_cell_angle_alpha  39.53126
_cell_angle_beta   122.97959
_cell_angle_gamma  121.09745
_cell_volume       161.43729
_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
  Bi1 Bi 0.17522 0.21554 0.32556 1.00000
  Bi2 Bi 0.82478 0.78446 0.67444 1.00000
  H1 H 0.54767 0.41183 0.65692 1.00000
  H2 H 0.15897 0.86054 0.05220 1.00000
  H3 H 0.45233 0.58817 0.34308 1.00000
  H4 H 0.84103 0.13946 0.94780 1.00000
  Pb1 Pb 0.67663 0.46225 0.17446 1.00000
  Pb2 Pb 0.32337 0.53775 0.82554 1.00000
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