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SbSeCl

Alexandria ALEX

Alex-ID: agm005607643 · 空间群: R-3m (#166)

基础信息

化学式
SbSeCl
Alex-ID
agm005607643
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
194.15
ų
晶胞参数 a
4.0381
Å
晶胞参数 b
4.0381
Å
晶胞参数 c
13.9465
Å
α 角
89.90
°
β 角
98.42
°
γ 角
119.99
°

组成

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

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-0.7213
eV/atom
校正后总能量
-22.0617
eV
原始总能量
-22.0617
eV

电子结构

间接带隙
1.0837
eV
直接带隙
1.1275
eV
费米能级态密度
-0.0069
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1410_spg166

分解产物

SbSeCl

计算时间

2023-06-17 04:59:39.853567

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: agm005607643).

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 agm005607643
data_agm005607643
_cell_length_a     4.03806
_cell_length_b     4.03806
_cell_length_c     13.94651
_cell_angle_alpha  89.90328
_cell_angle_beta   98.42352
_cell_angle_gamma  119.99277
_cell_volume       194.15293
_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 0.83861 0.91742 0.75602 1.00000
  Sb2 Sb 0.16139 0.08258 0.24398 1.00000
  Se1 Se 0.24811 0.62158 0.86968 1.00000
  Se2 Se 0.75189 0.37842 0.13032 1.00000
  Cl1 Cl 0.57702 0.78941 0.36643 1.00000
  Cl2 Cl 0.42298 0.21059 0.63357 1.00000
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