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Sr(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674012 · 空间群: C2/m (#12)

基础信息

化学式
Sr(S3Cl)2
Alex-ID
agm005674012
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
281.28
ų
晶胞参数 a
4.3853
Å
晶胞参数 b
8.1456
Å
晶胞参数 c
8.1650
Å
α 角
104.97
°
β 角
87.97
°
γ 角
87.94
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(S3Cl)2
Sr
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2776
eV/atom
校正后总能量
-40.4600
eV
原始总能量
-36.4792
eV

电子结构

间接带隙
2.1552
eV
直接带隙
2.3522
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3190_spg12

分解产物

Sr(S4Cl)2 SrCl2

计算时间

2023-07-09 16:19:13.790138

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: agm005674012).

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 agm005674012
data_agm005674012
_cell_length_a     4.38525
_cell_length_b     8.14564
_cell_length_c     8.16498
_cell_angle_alpha  104.97081
_cell_angle_beta   87.97386
_cell_angle_gamma  87.93923
_cell_volume       281.27563
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.91580 0.53266 0.27872 1.00000
  S2 S 0.08420 0.46734 0.72128 1.00000
  S3 S 0.85826 0.68406 0.68424 1.00000
  S4 S 0.91693 0.27773 0.53171 1.00000
  S5 S 0.08307 0.72227 0.46829 1.00000
  S6 S 0.14174 0.31594 0.31576 1.00000
  Cl1 Cl 0.50015 0.85737 0.14246 1.00000
  Cl2 Cl 0.49985 0.14263 0.85754 1.00000
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