Si3P(SeCl)3

Alexandria ALEX

Alex-ID: agm080410629 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Si3P(SeCl)3

Alex-ID

agm080410629

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,269.64

Å³

晶胞参数 a

10.8283

晶胞参数 b

10.8283

晶胞参数 c

10.8283

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Si3P(SeCl)3

12.00 · 30.0%

4.00 · 10.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.0434

eV/atom

形成能

-0.8309

eV/atom

校正后总能量

-176.8848

原始总能量

-176.8848

电子结构

间接带隙

2.5543

直接带隙

2.5662

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D3_23_spg198

分解产物

SiP2 SiSe2 SiCl4 SiP

计算时间

2025-03-09 07:14:43

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: agm080410629).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080410629
data_agm080410629
_cell_length_a     10.82831
_cell_length_b     10.82831
_cell_length_c     10.82831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1269.64263
_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 0.61878 0.59937 0.85068 1.00000
  Si2 Si 0.88122 0.40063 0.35068 1.00000
  Si3 Si 0.38122 0.09937 0.64932 1.00000
  Si4 Si 0.11878 0.90063 0.14932 1.00000
  Si5 Si 0.85068 0.61878 0.59937 1.00000
  Si6 Si 0.35068 0.88122 0.40063 1.00000
  Si7 Si 0.64932 0.38122 0.09937 1.00000
  Si8 Si 0.14932 0.11878 0.90063 1.00000
  Si9 Si 0.59937 0.85068 0.61878 1.00000
  Si10 Si 0.40063 0.35068 0.88122 1.00000
  Si11 Si 0.09937 0.64932 0.38122 1.00000
  Si12 Si 0.90063 0.14932 0.11878 1.00000
  P1 P 0.73239 0.73239 0.73239 1.00000
  P2 P 0.76761 0.26761 0.23239 1.00000
  P3 P 0.26761 0.23239 0.76761 1.00000
  P4 P 0.23239 0.76761 0.26761 1.00000
  Se1 Se 0.49762 0.47057 0.73403 1.00000
  Se2 Se 0.00238 0.52943 0.23403 1.00000
  Se3 Se 0.50238 0.97057 0.76597 1.00000
  Se4 Se 0.99762 0.02943 0.26597 1.00000
  Se5 Se 0.73403 0.49762 0.47057 1.00000
  Se6 Se 0.23403 0.00238 0.52943 1.00000
  Se7 Se 0.76597 0.50238 0.97057 1.00000
  Se8 Se 0.26597 0.99762 0.02943 1.00000
  Se9 Se 0.47057 0.73403 0.49762 1.00000
  Se10 Se 0.52943 0.23403 0.00238 1.00000
  Se11 Se 0.97057 0.76597 0.50238 1.00000
  Se12 Se 0.02943 0.26597 0.99762 1.00000
  Cl1 Cl 0.98644 0.28679 0.46132 1.00000
  Cl2 Cl 0.51356 0.71321 0.96132 1.00000
  Cl3 Cl 0.01356 0.78679 0.03868 1.00000
  Cl4 Cl 0.48644 0.21321 0.53868 1.00000
  Cl5 Cl 0.46132 0.98644 0.28679 1.00000
  Cl6 Cl 0.96132 0.51356 0.71321 1.00000
  Cl7 Cl 0.03868 0.01356 0.78679 1.00000
  Cl8 Cl 0.53868 0.48644 0.21321 1.00000
  Cl9 Cl 0.28679 0.46132 0.98644 1.00000
  Cl10 Cl 0.71321 0.96132 0.51356 1.00000
  Cl11 Cl 0.78679 0.03868 0.01356 1.00000
  Cl12 Cl 0.21321 0.53868 0.48644 1.00000

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