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Bi2H3

Alexandria ALEX

Alex-ID: agm005529640 · 空间群: Fdd2 (#43)

基础信息

化学式
Bi2H3
Alex-ID
agm005529640
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
201.68
ų
晶胞参数 a
3.3284
Å
晶胞参数 b
5.9172
Å
晶胞参数 c
10.8001
Å
α 角
87.52
°
β 角
81.14
°
γ 角
73.67
°

组成

元素组成(原子分数)
组成信息
化学式
Bi2H3
Bi
4.00 · 40.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3614
eV/atom
形成能
0.3230
eV/atom
校正后总能量
-31.7324
eV
原始总能量
-31.7324
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
2.0477
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_1040_spg43

分解产物

BiH2 Bi

计算时间

2023-05-27 00:50:30.825592

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: agm005529640).

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 agm005529640
data_agm005529640
_cell_length_a     3.32841
_cell_length_b     5.91722
_cell_length_c     10.80012
_cell_angle_alpha  87.51614
_cell_angle_beta   81.13589
_cell_angle_gamma  73.66529
_cell_volume       201.68388
_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 0.42768 0.29876 0.10996 1.00000
  Bi2 Bi 0.83640 0.70124 0.89004 1.00000
  Bi3 Bi 0.28764 0.79876 0.39004 1.00000
  Bi4 Bi 0.47644 0.20124 0.60996 1.00000
  H1 H 0.38974 0.08522 0.25045 1.00000
  H2 H 0.72542 0.91478 0.74955 1.00000
  H3 H 0.39020 0.58522 0.24955 1.00000
  H4 H 0.22496 0.41478 0.75045 1.00000
  H5 H 0.62076 1.00000 0.00000 1.00000
  H6 H 0.37076 0.50000 0.50000 1.00000
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