SiPH6CI3

Alexandria ALEX

Alex-ID: agm007377632 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SiPH6CI3

Alex-ID

agm007377632

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

565.65

Å³

晶胞参数 a

6.4876

晶胞参数 b

6.4720

晶胞参数 c

13.9111

α 角

96.62

β 角

77.32

γ 角

93.56

组成

元素组成（原子分数）

组成信息

化学式

SiPH6CI3

2.00 · 8.3%

12.00 · 50.0%

2.00 · 8.3%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0835

eV/atom

形成能

-0.2219

eV/atom

校正后总能量

-93.6158

原始总能量

-93.6158

电子结构

间接带隙

1.8074

直接带隙

1.8074

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E6_60_spg1

分解产物

SiI3 SiP2 PH4I SiI4 H4C

计算时间

2024-04-14 01:28:45

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: agm007377632).

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 agm007377632
data_agm007377632
_cell_length_a     6.48764
_cell_length_b     6.47199
_cell_length_c     13.91114
_cell_angle_alpha  96.61747
_cell_angle_beta   77.31916
_cell_angle_gamma  93.56491
_cell_volume       565.64589
_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 0.99781 0.46059 0.27499 1.00000
  Si2 Si 0.88599 0.60424 0.75840 1.00000
  P1 P 0.66703 0.88448 0.11741 1.00000
  P2 P 0.41654 0.18963 0.59992 1.00000
  H1 H 0.35451 0.94026 0.06180 1.00000
  H2 H 0.58917 0.02814 0.97915 1.00000
  H3 H 0.51860 0.75538 0.97740 1.00000
  H4 H 0.65292 0.06771 0.18468 1.00000
  H5 H 0.59505 0.71388 0.17285 1.00000
  H6 H 0.88099 0.85395 0.07354 1.00000
  H7 H 0.54467 0.00977 0.44038 1.00000
  H8 H 0.61466 0.88548 0.53715 1.00000
  H9 H 0.34940 0.85513 0.51728 1.00000
  H10 H 0.59046 0.33434 0.59548 1.00000
  H11 H 0.24872 0.28989 0.57654 1.00000
  H12 H 0.35003 0.13655 0.69743 1.00000
  C1 C 0.51753 0.90356 0.02463 1.00000
  C2 C 0.48820 0.96216 0.51521 1.00000
  I1 I 0.57358 0.42497 0.31598 1.00000
  I2 I 0.28671 0.65548 0.77377 1.00000
  I3 I 0.82842 0.20007 0.77591 1.00000
  I4 I 0.04294 0.87515 0.28334 1.00000
  I5 I 0.05922 0.38242 0.07977 1.00000
  I6 I 0.95076 0.58260 0.56190 1.00000

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