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Se5SCl3

Alexandria ALEX

Alex-ID: agm072811531 · 空间群: P1 (#1)

基础信息

化学式
Se5SCl3
Alex-ID
agm072811531
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
351.01
ų
晶胞参数 a
5.0455
Å
晶胞参数 b
8.9897
Å
晶胞参数 c
9.0021
Å
α 角
104.38
°
β 角
75.43
°
γ 角
115.88
°

组成

元素组成(原子分数)
组成信息
化学式
Se5SCl3
Se
5.00 · 55.6%
S
1.00 · 11.1%
Cl
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0847
eV/atom
形成能
-0.3270
eV/atom
校正后总能量
-28.2853
eV
原始总能量
-27.6218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2016
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_919_spg8

分解产物

SeS7 Se SeCl4

计算时间

2024-09-25 23:20:57.646466

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: agm072811531).

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 agm072811531
data_agm072811531
_cell_length_a     5.04552
_cell_length_b     8.98966
_cell_length_c     9.00206
_cell_angle_alpha  104.37662
_cell_angle_beta   75.43135
_cell_angle_gamma  115.88306
_cell_volume       351.01494
_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
  Se1 Se 0.38191 0.65431 0.62301 1.00000
  Se2 Se 0.54160 0.85718 0.99165 1.00000
  Se3 Se 0.70439 0.34401 0.04508 1.00000
  Se4 Se 0.16202 0.92675 0.13573 1.00000
  Se5 Se 0.59716 0.93726 0.68814 1.00000
  S1 S 0.24472 0.18698 0.07951 1.00000
  Cl1 Cl 0.64480 0.03471 0.46362 1.00000
  Cl2 Cl 0.83806 0.47987 0.27621 1.00000
  Cl3 Cl 0.88534 0.57895 0.69705 1.00000
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