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Si(ClF)2

Alexandria ALEX

Alex-ID: agm073402665 · 空间群: P1 (#1)

基础信息

化学式
Si(ClF)2
Alex-ID
agm073402665
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
425.38
ų
晶胞参数 a
5.1444
Å
晶胞参数 b
6.9632
Å
晶胞参数 c
15.3932
Å
α 角
110.38
°
β 角
90.27
°
γ 角
122.07
°

组成

元素组成(原子分数)
组成信息
化学式
Si(ClF)2
Si
3.00 · 20.0%
Cl
6.00 · 40.0%
F
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-2.6029
eV/atom
校正后总能量
-71.3587
eV
原始总能量
-71.3587
eV

电子结构

间接带隙
5.9623
eV
直接带隙
5.9805
eV
费米能级态密度
0.0000
总磁矩
0.1101
μB

其他信息

原型 ID

AB2C2_5932_spg1

分解产物

SiCl4 SiF4

计算时间

2025-02-06 21:29:51.697724

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: agm073402665).

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 agm073402665
data_agm073402665
_cell_length_a     5.14444
_cell_length_b     6.96323
_cell_length_c     15.39322
_cell_angle_alpha  110.38007
_cell_angle_beta   90.26750
_cell_angle_gamma  122.06767
_cell_volume       425.37595
_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 0.47369 0.04894 0.43097 1.00000
  Si2 Si 0.98792 0.97573 0.09592 1.00000
  Si3 Si 0.83745 0.97535 0.75939 1.00000
  Cl1 Cl 0.82597 0.26874 0.55011 1.00000
  Cl2 Cl 0.03921 0.26700 0.20509 1.00000
  Cl3 Cl 0.83736 0.71503 0.78869 1.00000
  Cl4 Cl 0.07715 0.77530 0.44697 1.00000
  Cl5 Cl 0.99638 0.73856 0.14046 1.00000
  Cl6 Cl 0.85169 0.23294 0.87604 1.00000
  F1 F 0.66211 0.82880 0.02035 1.00000
  F2 F 0.13337 0.10968 0.71696 1.00000
  F3 F 0.39834 0.21653 0.40224 1.00000
  F4 F 0.26414 0.07692 0.04253 1.00000
  F5 F 0.52804 0.84250 0.67892 1.00000
  F6 F 0.58718 0.92798 0.34536 1.00000
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