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BiH6Ru

Alexandria ALEX

Alex-ID: agm079346038 · 空间群: Cm (#8)

基础信息

化学式
BiH6Ru
Alex-ID
agm079346038
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
79.42
ų
晶胞参数 a
4.5342
Å
晶胞参数 b
5.0005
Å
晶胞参数 c
5.0043
Å
α 角
58.17
°
β 角
60.29
°
γ 角
60.33
°

组成

元素组成(原子分数)
组成信息
化学式
BiH6Ru
Bi
1.00 · 12.5%
H
6.00 · 75.0%
Ru
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1375
eV/atom
形成能
0.0973
eV/atom
校正后总能量
-31.8171
eV
原始总能量
-31.8171
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
0.9246
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_150_spg146

分解产物

BiH9 BiH2 Ru

计算时间

2025-06-26 11:47:53

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: agm079346038).

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 agm079346038
data_agm079346038
_cell_length_a     4.53422
_cell_length_b     5.00050
_cell_length_c     5.00427
_cell_angle_alpha  58.17312
_cell_angle_beta   60.29325
_cell_angle_gamma  60.32605
_cell_volume       79.42331
_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 0.85855 0.59059 0.71596 1.00000
  H1 H 0.94312 0.09237 0.66055 1.00000
  H2 H 0.41555 0.71525 0.30583 1.00000
  H3 H 0.02543 0.11232 0.23681 1.00000
  H4 H 0.48818 0.19985 0.32609 1.00000
  H5 H 0.94070 0.53810 0.21736 1.00000
  H6 H 0.41653 0.18049 0.84101 1.00000
  Ru1 Ru 0.66194 0.32103 0.44639 1.00000
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