SiH3Br

Alexandria ALEX

Alex-ID: agm080727325 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

SiH3Br

Alex-ID

agm080727325

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

360.50

Å³

晶胞参数 a

7.0334

晶胞参数 b

7.1112

晶胞参数 c

7.2145

α 角

92.47

β 角

89.95

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

SiH3Br

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-0.2817

eV/atom

校正后总能量

-72.8951

原始总能量

-72.8951

电子结构

间接带隙

4.6572

直接带隙

4.7845

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_10765_spg1

分解产物

SiH3Br

计算时间

2025-02-27 07:34:23

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: agm080727325).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080727325
data_agm080727325
_cell_length_a     7.03338
_cell_length_b     7.11116
_cell_length_c     7.21447
_cell_angle_alpha  92.47288
_cell_angle_beta   89.95093
_cell_angle_gamma  90.01861
_cell_volume       360.49909
_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 0.69755 0.76898 0.69030 1.00000
  Si2 Si 0.19945 0.73070 0.30958 1.00000
  Si3 Si 0.72970 0.39215 0.20380 1.00000
  Si4 Si 0.22987 0.10814 0.79636 1.00000
  H1 H 0.08998 0.90997 0.32293 1.00000
  H2 H 0.58492 0.59161 0.67678 1.00000
  H3 H 0.27218 0.93257 0.68357 1.00000
  H4 H 0.77166 0.56766 0.31681 1.00000
  H5 H 0.17308 0.06766 0.98889 1.00000
  H6 H 0.90500 0.73045 0.68377 1.00000
  H7 H 0.67339 0.43283 0.01128 1.00000
  H8 H 0.40753 0.76573 0.31629 1.00000
  H9 H 0.88655 0.25311 0.21147 1.00000
  H10 H 0.63984 0.90043 0.54595 1.00000
  H11 H 0.13891 0.60032 0.45394 1.00000
  H12 H 0.38662 0.24740 0.78862 1.00000
  Br1 Br 0.47387 0.26402 0.33883 1.00000
  Br2 Br 0.97428 0.23564 0.66093 1.00000
  Br3 Br 0.13291 0.59195 0.03121 1.00000
  Br4 Br 0.63271 0.90868 0.96870 1.00000

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