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SiAsH

Alexandria ALEX

Alex-ID: agm006629280 · 空间群: P2_1/m (#11)

基础信息

化学式
SiAsH
Alex-ID
agm006629280
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
121.73
ų
晶胞参数 a
3.6685
Å
晶胞参数 b
6.9783
Å
晶胞参数 c
5.6254
Å
α 角
122.29
°
β 角
90.25
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
SiAsH
Si
2.00 · 33.3%
As
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1015
eV/atom
形成能
0.0036
eV/atom
校正后总能量
-26.6030
eV
原始总能量
-26.6030
eV

电子结构

间接带隙
1.2200
eV
直接带隙
1.2597
eV
费米能级态密度
-0.0010
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7338_spg4

分解产物

SiAs2 SiH20 SiAs

计算时间

2024-03-02 10:49:00.977225

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: agm006629280).

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 agm006629280
data_agm006629280
_cell_length_a     3.66848
_cell_length_b     6.97830
_cell_length_c     5.62539
_cell_angle_alpha  122.29267
_cell_angle_beta   90.24981
_cell_angle_gamma  90.01428
_cell_volume       121.73322
_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 0.24938 0.31361 0.96108 1.00000
  Si2 Si 0.75062 0.68639 0.03892 1.00000
  As1 As 0.74744 0.28459 0.66972 1.00000
  As2 As 0.25256 0.71541 0.33028 1.00000
  H1 H 0.24981 0.14785 0.05320 1.00000
  H2 H 0.75019 0.85215 0.94680 1.00000
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