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SiBr2

Alexandria ALEX

Alex-ID: agm002020366 · 空间群: C2/c (#15)

基础信息

化学式
SiBr2
Alex-ID
agm002020366
元素数
2
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
454.68
ų
晶胞参数 a
7.7644
Å
晶胞参数 b
9.3108
Å
晶胞参数 c
8.1121
Å
α 角
90.00
°
β 角
129.17
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SiBr2
Si
4.00 · 33.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3448
eV/atom
形成能
-0.3257
eV/atom
校正后总能量
-38.9829
eV
原始总能量
-38.9829
eV

电子结构

间接带隙
2.0424
eV
直接带隙
2.0424
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1821_spg15

分解产物

SiBr3 Si

计算时间

2021-11-13 07:28:16.080160

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: agm002020366).

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 agm002020366
data_agm002020366
_cell_length_a     7.76438
_cell_length_b     9.31084
_cell_length_c     8.11212
_cell_angle_alpha  90.00000
_cell_angle_beta   129.16669
_cell_angle_gamma  90.00000
_cell_volume       454.68058
_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
  Si1 Si 0.46433 0.58767 0.25139 1.00000
  Si2 Si 0.96433 0.41233 0.75139 1.00000
  Si3 Si 0.46433 0.08767 0.75139 1.00000
  Si4 Si 0.96433 0.91233 0.25139 1.00000
  Br1 Br 0.92948 0.07914 0.00343 1.00000
  Br2 Br 0.42948 0.92086 0.50343 1.00000
  Br3 Br 0.92948 0.57914 0.50343 1.00000
  Br4 Br 0.42948 0.42086 0.00343 1.00000
  Br5 Br 0.49319 0.41817 0.49202 1.00000
  Br6 Br 0.99319 0.58183 0.99202 1.00000
  Br7 Br 0.49319 0.91817 0.99202 1.00000
  Br8 Br 0.99319 0.08183 0.49202 1.00000
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