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S3Br

Alexandria ALEX

Alex-ID: agm005542230 · 空间群: P-1 (#2)

基础信息

化学式
S3Br
Alex-ID
agm005542230
元素数
2
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
294.45
ų
晶胞参数 a
7.0291
Å
晶胞参数 b
5.4942
Å
晶胞参数 c
8.1476
Å
α 角
87.13
°
β 角
95.98
°
γ 角
70.86
°

组成

元素组成(原子分数)
组成信息
化学式
S3Br
S
6.00 · 75.0%
Br
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-0.4537
eV/atom
校正后总能量
-31.7404
eV
原始总能量
-27.7597
eV

电子结构

间接带隙
1.6386
eV
直接带隙
1.8653
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_2015_spg2

分解产物

S5Br2 S8Br

计算时间

2023-05-29 21:57:33.194177

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: agm005542230).

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 agm005542230
data_agm005542230
_cell_length_a     7.02909
_cell_length_b     5.49420
_cell_length_c     8.14765
_cell_angle_alpha  87.12536
_cell_angle_beta   95.98325
_cell_angle_gamma  70.86255
_cell_volume       294.45401
_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 0.42778 0.57897 0.87763 1.00000
  S2 S 0.65334 0.68112 0.77959 1.00000
  S3 S 0.78211 0.42256 0.62448 1.00000
  S4 S 0.57217 0.42108 0.12240 1.00000
  S5 S 0.34659 0.31889 0.22038 1.00000
  S6 S 0.21791 0.57747 0.37554 1.00000
  Br1 Br 0.94729 0.89407 0.23544 1.00000
  Br2 Br 0.05277 0.10584 0.76454 1.00000
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