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BH

Alexandria ALEX

Alex-ID: agm002074841 · 空间群: C2 (#5)

基础信息

化学式
BH
Alex-ID
agm002074841
元素数
2
位点数
4
空间群
C2 (#5)
晶系
monoclinic
体积
48.02
ų
晶胞参数 a
3.1121
Å
晶胞参数 b
4.2043
Å
晶胞参数 c
4.2009
Å
α 角
96.78
°
β 角
109.24
°
γ 角
107.55
°

组成

元素组成(原子分数)
组成信息
化学式
BH
B
2.00 · 50.0%
H
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.4844
eV/atom
形成能
0.3260
eV/atom
校正后总能量
-18.5302
eV
原始总能量
-18.5302
eV

电子结构

间接带隙
1.5545
eV
直接带隙
1.6967
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB_1115_spg5

分解产物

B9H11 B

计算时间

2021-11-09 03:08:31.716562

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: agm002074841).

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 agm002074841
data_agm002074841
_cell_length_a     3.11210
_cell_length_b     4.20432
_cell_length_c     4.20085
_cell_angle_alpha  96.77810
_cell_angle_beta   109.23728
_cell_angle_gamma  107.54717
_cell_volume       48.01722
_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
  B1 B 0.24188 0.39867 0.18221 1.00000
  B2 B 0.71906 0.39895 0.18219 1.00000
  H1 H 0.64297 0.47733 0.47588 1.00000
  H2 H 0.32527 0.10846 0.09882 1.00000
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