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Se(Br4Cl3)2

Alexandria ALEX

Alex-ID: agm072858968 · 空间群: P1 (#1)

基础信息

化学式
Se(Br4Cl3)2
Alex-ID
agm072858968
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
790.00
ų
晶胞参数 a
7.4164
Å
晶胞参数 b
10.6387
Å
晶胞参数 c
12.7631
Å
α 角
116.82
°
β 角
81.63
°
γ 角
118.09
°

组成

元素组成(原子分数)
组成信息
化学式
Se(Br4Cl3)2
Se
1.00 · 6.7%
Br
8.00 · 53.3%
Cl
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0770
eV/atom
形成能
-0.2820
eV/atom
校正后总能量
-28.6273
eV
原始总能量
-28.6273
eV

电子结构

间接带隙
1.0011
eV
直接带隙
1.0496
eV
费米能级态密度
-0.1143
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_1274_spg1

分解产物

BrCl Br SeCl4

计算时间

2024-10-05 21:51:17.024783

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: agm072858968).

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 agm072858968
data_agm072858968
_cell_length_a     7.41640
_cell_length_b     10.63867
_cell_length_c     12.76306
_cell_angle_alpha  116.81933
_cell_angle_beta   81.63291
_cell_angle_gamma  118.08596
_cell_volume       789.99783
_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 0.23623 0.27549 0.01426 1.00000
  Br1 Br 0.27310 0.05423 0.86015 1.00000
  Br2 Br 0.98736 0.17693 0.13615 1.00000
  Br3 Br 0.34823 0.80290 0.67327 1.00000
  Br4 Br 0.57965 0.47829 0.13137 1.00000
  Br5 Br 0.97084 0.28371 0.60116 1.00000
  Br6 Br 0.67637 0.06043 0.28195 1.00000
  Br7 Br 0.09478 0.37018 0.91582 1.00000
  Br8 Br 0.93024 0.66341 0.42436 1.00000
  Cl1 Cl 0.40799 0.00134 0.17560 1.00000
  Cl2 Cl 0.95927 0.45841 0.81061 1.00000
  Cl3 Cl 0.95250 0.65390 0.59985 1.00000
  Cl4 Cl 0.67988 0.91790 0.73235 1.00000
  Cl5 Cl 0.91458 0.68005 0.23676 1.00000
  Cl6 Cl 0.98899 0.12284 0.40633 1.00000
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