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SiS6

Alexandria ALEX

Alex-ID: agm079015369 · 空间群: P1 (#1)

基础信息

化学式
SiS6
Alex-ID
agm079015369
元素数
2
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
416.78
ų
晶胞参数 a
8.6054
Å
晶胞参数 b
7.4315
Å
晶胞参数 c
7.5691
Å
α 角
106.49
°
β 角
102.61
°
γ 角
107.72
°

组成

元素组成(原子分数)
组成信息
化学式
SiS6
Si
2.00 · 14.3%
S
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.1233
eV/atom
形成能
-0.6706
eV/atom
校正后总能量
-69.7634
eV
原始总能量
-61.8019
eV

电子结构

间接带隙
1.6137
eV
直接带隙
1.6137
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_469_spg1

分解产物

SiS8 SiS2

计算时间

2025-01-13 00:22:31

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: agm079015369).

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 agm079015369
data_agm079015369
_cell_length_a     8.60543
_cell_length_b     7.43148
_cell_length_c     7.56905
_cell_angle_alpha  106.49350
_cell_angle_beta   102.61466
_cell_angle_gamma  107.71566
_cell_volume       416.78101
_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 0.00274 0.96774 0.94731 1.00000
  Si2 Si 0.49434 0.76053 0.28896 1.00000
  S1 S 0.23207 0.04579 0.85843 1.00000
  S2 S 0.86500 0.12507 0.80599 1.00000
  S3 S 0.79493 0.66442 0.83477 1.00000
  S4 S 0.11185 0.01915 0.25742 1.00000
  S5 S 0.75174 0.77269 0.28710 1.00000
  S6 S 0.46495 0.73684 0.55841 1.00000
  S7 S 0.24704 0.51563 0.10062 1.00000
  S8 S 0.52454 0.04619 0.25395 1.00000
  S9 S 0.37486 0.18823 0.36970 1.00000
  S10 S 0.24583 0.32371 0.83921 1.00000
  S11 S 0.60863 0.01958 0.78569 1.00000
  S12 S 0.78148 0.56444 0.06244 1.00000
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