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SiH2

Alexandria ALEX

Alex-ID: agm002072017 · 空间群: C2/m (#12)

基础信息

化学式
SiH2
Alex-ID
agm002072017
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
71.07
ų
晶胞参数 a
2.6198
Å
晶胞参数 b
4.5498
Å
晶胞参数 c
6.3822
Å
α 角
69.16
°
β 角
89.74
°
γ 角
88.36
°

组成

元素组成(原子分数)
组成信息
化学式
SiH2
Si
2.00 · 33.3%
H
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1906
eV/atom
形成能
0.1109
eV/atom
校正后总能量
-23.1397
eV
原始总能量
-23.1397
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0495
eV
费米能级态密度
0.5079
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_1469_spg12

分解产物

SiH4 Si

计算时间

2021-11-09 01:23:52.566909

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: agm002072017).

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 agm002072017
data_agm002072017
_cell_length_a     2.61977
_cell_length_b     4.54982
_cell_length_c     6.38218
_cell_angle_alpha  69.16101
_cell_angle_beta   89.73766
_cell_angle_gamma  88.35746
_cell_volume       71.06530
_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 0.49883 0.78232 0.43530 1.00000
  Si2 Si 0.50117 0.21768 0.56470 1.00000
  H1 H 0.50496 0.09186 0.81669 1.00000
  H2 H 0.49504 0.90814 0.18331 1.00000
  H3 H 0.92704 0.57190 0.00073 1.00000
  H4 H 0.07296 0.42810 0.99927 1.00000
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