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SiH2

Alexandria ALEX

Alex-ID: agm002072014 · 空间群: C2/m (#12)

基础信息

化学式
SiH2
Alex-ID
agm002072014
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
159.74
ų
晶胞参数 a
4.8733
Å
晶胞参数 b
3.9073
Å
晶胞参数 c
8.3893
Å
α 角
90.00
°
β 角
90.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SiH2
Si
4.00 · 33.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-0.0541
eV/atom
校正后总能量
-48.2594
eV
原始总能量
-48.2594
eV

电子结构

间接带隙
2.8811
eV
直接带隙
2.8811
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1467_spg12

分解产物

SiH4 Si

计算时间

2021-11-09 01:22:55.891396

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: agm002072014).

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 agm002072014
data_agm002072014
_cell_length_a     4.87332
_cell_length_b     3.90726
_cell_length_c     8.38929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.46706
_cell_angle_gamma  90.00000
_cell_volume       159.73792
_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 0.36899 0.00000 0.73543 1.00000
  Si2 Si 0.63101 0.00000 0.26457 1.00000
  Si3 Si 0.36899 0.50000 0.23543 1.00000
  Si4 Si 0.63101 0.50000 0.76457 1.00000
  H1 H 0.85368 0.00000 0.14265 1.00000
  H2 H 0.14632 0.00000 0.85735 1.00000
  H3 H 0.85368 0.50000 0.64265 1.00000
  H4 H 0.14632 0.50000 0.35735 1.00000
  H5 H 0.76574 0.00000 0.42554 1.00000
  H6 H 0.23426 0.00000 0.57446 1.00000
  H7 H 0.76574 0.50000 0.92554 1.00000
  H8 H 0.23426 0.50000 0.07446 1.00000
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