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Si2S17

Alexandria ALEX

Alex-ID: agm040795216 · 空间群: P1 (#1)

基础信息

化学式
Si2S17
Alex-ID
agm040795216
元素数
2
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
650.37
ų
晶胞参数 a
9.9813
Å
晶胞参数 b
9.3096
Å
晶胞参数 c
7.8673
Å
α 角
86.98
°
β 角
106.45
°
γ 角
111.69
°

组成

元素组成(原子分数)
组成信息
化学式
Si2S17
Si
2.00 · 10.5%
S
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-0.7045
eV/atom
校正后总能量
-94.3975
eV
原始总能量
-83.1187
eV

电子结构

间接带隙
0.8597
eV
直接带隙
0.8695
eV
费米能级态密度
-0.3203
总磁矩
0.0000
μB

其他信息

原型 ID

A2B17_56_spg1

分解产物

SiS8 SiS18

计算时间

2025-02-28 11:14:26.148498

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: agm040795216).

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 agm040795216
data_agm040795216
_cell_length_a     9.98134
_cell_length_b     9.30963
_cell_length_c     7.86727
_cell_angle_alpha  86.97642
_cell_angle_beta   106.44648
_cell_angle_gamma  111.69355
_cell_volume       650.37228
_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 0.60534 0.03914 0.67442 1.00000
  Si2 Si 0.37496 0.95593 0.35902 1.00000
  S1 S 0.56597 0.23702 0.12182 1.00000
  S2 S 0.79208 0.50338 0.45260 1.00000
  S3 S 0.98147 0.07510 0.42889 1.00000
  S4 S 0.21798 0.48183 0.56538 1.00000
  S5 S 0.43348 0.73988 0.90316 1.00000
  S6 S 0.00935 0.95211 0.63028 1.00000
  S7 S 0.35433 0.08045 0.11735 1.00000
  S8 S 0.81540 0.23943 0.75081 1.00000
  S9 S 0.59879 0.44523 0.24174 1.00000
  S10 S 0.75094 0.42813 0.68957 1.00000
  S11 S 0.40610 0.08993 0.59301 1.00000
  S12 S 0.57525 0.90569 0.44119 1.00000
  S13 S 0.41615 0.54481 0.76939 1.00000
  S14 S 0.24535 0.56886 0.32658 1.00000
  S15 S 0.63730 0.91563 0.91444 1.00000
  S16 S 0.16848 0.75095 0.28875 1.00000
  S17 S 0.05128 0.04652 0.23158 1.00000
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