导航

HEAS Data Platform · 材料科学计算数据库

S3Cl5

Alexandria ALEX

Alex-ID: agm101005231 · 空间群: P1 (#1)

基础信息

化学式
S3Cl5
Alex-ID
agm101005231
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
635.82
ų
晶胞参数 a
5.8568
Å
晶胞参数 b
7.5244
Å
晶胞参数 c
16.0621
Å
α 角
98.10
°
β 角
83.56
°
γ 角
67.33
°

组成

元素组成(原子分数)
组成信息
化学式
S3Cl5
S
6.00 · 37.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1195
eV/atom
形成能
-0.6500
eV/atom
校正后总能量
-47.7035
eV
原始总能量
-43.7228
eV

电子结构

间接带隙
0.6177
eV
直接带隙
0.6535
eV
费米能级态密度
-0.4603
总磁矩
1.9942
μB

其他信息

原型 ID

A3B5_1839_spg1

分解产物

SCl4 SCl

计算时间

2025-04-07 10:58:10

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: agm101005231).

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 agm101005231
data_agm101005231
_cell_length_a     5.85684
_cell_length_b     7.52437
_cell_length_c     16.06211
_cell_angle_alpha  98.09824
_cell_angle_beta   83.56460
_cell_angle_gamma  67.32890
_cell_volume       635.81977
_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
  S1 S 0.69978 0.75842 0.44263 1.00000
  S2 S 0.69641 0.10057 0.92619 1.00000
  S3 S 0.45088 0.15361 0.60892 1.00000
  S4 S 0.76928 0.85868 0.09211 1.00000
  S5 S 0.83568 0.08354 0.03083 1.00000
  S6 S 0.76868 0.87235 0.54835 1.00000
  Cl1 Cl 0.68084 0.70840 0.98856 1.00000
  Cl2 Cl 0.25559 0.20205 0.50609 1.00000
  Cl3 Cl 0.32098 0.29856 0.95610 1.00000
  Cl4 Cl 0.50558 0.58728 0.46897 1.00000
  Cl5 Cl 0.48571 0.57602 0.75388 1.00000
  Cl6 Cl 0.30758 0.87324 0.79358 1.00000
  Cl7 Cl 0.73713 0.16284 0.69773 1.00000
  Cl8 Cl 0.17608 0.55173 0.23381 1.00000
  Cl9 Cl 0.03212 0.92014 0.17828 1.00000
  Cl10 Cl 0.27768 0.29257 0.27396 1.00000
获取直接链接