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SiH4

Alexandria ALEX

Alex-ID: agm071048434 · 空间群: P1 (#1)

基础信息

化学式
SiH4
Alex-ID
agm071048434
元素数
2
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
178.54
ų
晶胞参数 a
4.3158
Å
晶胞参数 b
6.8642
Å
晶胞参数 c
6.7929
Å
α 角
64.66
°
β 角
80.83
°
γ 角
80.63
°

组成

元素组成(原子分数)
组成信息
化学式
SiH4
Si
3.00 · 20.0%
H
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.0008
eV/atom
形成能
-0.0948
eV/atom
校正后总能量
-56.5677
eV
原始总能量
-56.5677
eV

电子结构

间接带隙
5.7142
eV
直接带隙
6.2777
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_2289_spg1

分解产物

SiH4

计算时间

2024-08-26 06:07:54.364715

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: agm071048434).

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 agm071048434
data_agm071048434
_cell_length_a     4.31585
_cell_length_b     6.86416
_cell_length_c     6.79287
_cell_angle_alpha  64.66149
_cell_angle_beta   80.83357
_cell_angle_gamma  80.63173
_cell_volume       178.54188
_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 0.49138 0.40628 0.30461 1.00000
  Si2 Si 0.26029 0.09185 0.97698 1.00000
  Si3 Si 0.86791 0.75616 0.65824 1.00000
  H1 H 0.01904 0.20726 0.08424 1.00000
  H2 H 0.45087 0.25295 0.79581 1.00000
  H3 H 0.63368 0.87740 0.76273 1.00000
  H4 H 0.08849 0.60687 0.81931 1.00000
  H5 H 0.46252 0.49875 0.06497 1.00000
  H6 H 0.82158 0.40758 0.34183 1.00000
  H7 H 0.27505 0.54182 0.40216 1.00000
  H8 H 0.40465 0.18015 0.40793 1.00000
  H9 H 0.69684 0.63064 0.58571 1.00000
  H10 H 0.04645 0.91473 0.46633 1.00000
  H11 H 0.47215 0.93290 0.14032 1.00000
  H12 H 0.09368 0.97724 0.88883 1.00000
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