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Bi3As2H9

Alexandria ALEX

Alex-ID: agm006196330 · 空间群: P-3m1 (#164)

基础信息

化学式
Bi3As2H9
Alex-ID
agm006196330
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
256.35
ų
晶胞参数 a
4.3816
Å
晶胞参数 b
4.3816
Å
晶胞参数 c
15.4184
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Bi3As2H9
H
9.00 · 64.3%
As
2.00 · 14.3%
Bi
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.3540
eV/atom
形成能
0.3003
eV/atom
校正后总能量
-45.8954
eV
原始总能量
-45.8954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1874
总磁矩
-1.3207
μB

其他信息

原型 ID

A2B3C9_426_spg156

分解产物

AsH9 AsH Bi

计算时间

2023-12-24 18:35:23

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: agm006196330).

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 agm006196330
data_agm006196330
_cell_length_a     4.38160
_cell_length_b     4.38160
_cell_length_c     15.41835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       256.35044
_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
  H1 H 0.83283 0.66565 0.26213 1.00000
  H2 H 0.83283 0.16717 0.26213 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16717 0.83283 0.73787 1.00000
  H5 H 0.66565 0.83283 0.73787 1.00000
  H6 H 0.33435 0.16717 0.26213 1.00000
  H7 H 0.16717 0.33435 0.73787 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.79547 1.00000
  As2 As 0.66667 0.33333 0.20453 1.00000
  Bi1 Bi 0.33333 0.66667 0.44478 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.66667 0.33333 0.55522 1.00000
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