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BSbH6

Alexandria ALEX

Alex-ID: agm076101465 · 空间群: P1 (#1)

基础信息

化学式
BSbH6
Alex-ID
agm076101465
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
113.42
ų
晶胞参数 a
6.1926
Å
晶胞参数 b
3.7895
Å
晶胞参数 c
6.4223
Å
α 角
70.26
°
β 角
78.13
°
γ 角
53.08
°

组成

元素组成(原子分数)
组成信息
化学式
BSbH6
B
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1049
eV/atom
形成能
-0.0074
eV/atom
校正后总能量
-30.2978
eV
原始总能量
-30.2978
eV

电子结构

间接带隙
3.8047
eV
直接带隙
3.8166
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_975_spg1

分解产物

B2H5 SbH3 BH9

计算时间

2025-06-27 09:53:46

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: agm076101465).

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 agm076101465
data_agm076101465
_cell_length_a     6.19263
_cell_length_b     3.78949
_cell_length_c     6.42227
_cell_angle_alpha  70.26296
_cell_angle_beta   78.12740
_cell_angle_gamma  53.08398
_cell_volume       113.41625
_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 0.46055 0.90597 0.77419 1.00000
  Sb1 Sb 0.57816 0.39007 0.60010 1.00000
  H1 H 0.05420 0.74553 0.11184 1.00000
  H2 H 0.46444 0.65486 0.33243 1.00000
  H3 H 0.57634 0.69198 0.94950 1.00000
  H4 H 0.91694 0.09194 0.53977 1.00000
  H5 H 0.21709 0.13883 0.78629 1.00000
  H6 H 0.98228 0.63081 0.15589 1.00000
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