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InSiAs

Alexandria ALEX

Alex-ID: agm002020262 · 空间群: Cc (#9)

基础信息

化学式
InSiAs
Alex-ID
agm002020262
元素数
3
位点数
12
空间群
Cc (#9)
晶系
monoclinic
体积
310.39
ų
晶胞参数 a
6.1582
Å
晶胞参数 b
13.4981
Å
晶胞参数 c
5.8712
Å
α 角
90.00
°
β 角
140.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
InSiAs
In
4.00 · 33.3%
Si
4.00 · 33.3%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1498
eV/atom
形成能
-0.0006
eV/atom
校正后总能量
-51.3754
eV
原始总能量
-51.3754
eV

电子结构

间接带隙
0.6843
eV
直接带隙
0.9131
eV
费米能级态密度
-0.0674
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2965_spg9

分解产物

Si InAs

计算时间

2021-11-13 07:30:40.443956

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: agm002020262).

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 agm002020262
data_agm002020262
_cell_length_a     6.15824
_cell_length_b     13.49806
_cell_length_c     5.87121
_cell_angle_alpha  90.00000
_cell_angle_beta   140.50637
_cell_angle_gamma  90.00000
_cell_volume       310.38988
_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
  In1 In 0.59805 0.84604 0.09099 1.00000
  In2 In 0.09805 0.15396 0.59099 1.00000
  In3 In 0.59805 0.34604 0.59099 1.00000
  In4 In 0.09805 0.65396 0.09099 1.00000
  Si1 Si 0.86504 0.54749 0.24406 1.00000
  Si2 Si 0.36504 0.45251 0.74406 1.00000
  Si3 Si 0.86504 0.04749 0.74406 1.00000
  Si4 Si 0.36504 0.95251 0.24406 1.00000
  As1 As 0.21235 0.83224 0.40229 1.00000
  As2 As 0.71235 0.16776 0.90229 1.00000
  As3 As 0.21235 0.33224 0.90229 1.00000
  As4 As 0.71235 0.66776 0.40229 1.00000
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