导航

HEAS Data Platform · 材料科学计算数据库

Se(SBr)2

Alexandria ALEX

Alex-ID: agm005935232 · 空间群: P-1 (#2)

基础信息

化学式
Se(SBr)2
Alex-ID
agm005935232
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
385.34
ų
晶胞参数 a
6.5059
Å
晶胞参数 b
11.9220
Å
晶胞参数 c
10.4945
Å
α 角
149.66
°
β 角
104.03
°
γ 角
70.37
°

组成

元素组成(原子分数)
组成信息
化学式
Se(SBr)2
Se
2.00 · 20.0%
S
4.00 · 40.0%
Br
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0758
eV/atom
形成能
-0.2392
eV/atom
校正后总能量
-32.5750
eV
原始总能量
-29.9211
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0393
eV
费米能级态密度
4.1199
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_2990_spg2

分解产物

SeBr4 SeS7 SeBr

计算时间

2023-08-04 13:31:54.696158

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: agm005935232).

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 agm005935232
data_agm005935232
_cell_length_a     6.50593
_cell_length_b     11.92201
_cell_length_c     10.49450
_cell_angle_alpha  149.65952
_cell_angle_beta   104.02932
_cell_angle_gamma  70.36887
_cell_volume       385.34092
_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 0.02286 0.84367 0.15147 1.00000
  Se2 Se 0.97714 0.15633 0.84853 1.00000
  S1 S 0.34324 0.97037 0.98020 1.00000
  S2 S 0.12089 0.23938 0.14621 1.00000
  S3 S 0.87911 0.76062 0.85379 1.00000
  S4 S 0.65676 0.02963 0.01980 1.00000
  Br1 Br 0.71537 0.54345 0.21053 1.00000
  Br2 Br 0.28463 0.45655 0.78947 1.00000
  Br3 Br 0.67934 0.07793 0.42904 1.00000
  Br4 Br 0.32066 0.92207 0.57096 1.00000
获取直接链接