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SbSCl

Alexandria ALEX

Alex-ID: agm002129486 · 空间群: P1 (#1)

基础信息

化学式
SbSCl
Alex-ID
agm002129486
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
208.03
ų
晶胞参数 a
5.6073
Å
晶胞参数 b
5.7356
Å
晶胞参数 c
7.4118
Å
α 角
71.19
°
β 角
69.17
°
γ 角
74.93
°

组成

元素组成(原子分数)
组成信息
化学式
SbSCl
Sb
2.00 · 33.3%
S
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1754
eV/atom
形成能
-0.7866
eV/atom
校正后总能量
-23.7272
eV
原始总能量
-22.4003
eV

电子结构

间接带隙
1.9294
eV
直接带隙
2.1672
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7100_spg1

分解产物

SbSCl

计算时间

2021-11-16 17:47:15

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: agm002129486).

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 agm002129486
data_agm002129486
_cell_length_a     5.60725
_cell_length_b     5.73555
_cell_length_c     7.41183
_cell_angle_alpha  71.19356
_cell_angle_beta   69.17022
_cell_angle_gamma  74.93153
_cell_volume       208.03070
_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
  Sb1 Sb 0.25999 0.35439 0.62302 1.00000
  Sb2 Sb 0.44322 0.95240 0.94183 1.00000
  S1 S 0.61109 0.67963 0.70723 1.00000
  S2 S 0.82011 0.37484 0.86379 1.00000
  Cl1 Cl 0.19346 0.07503 0.46216 1.00000
  Cl2 Cl 0.03797 0.79089 0.11869 1.00000
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