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Rb8SBr4Cl3

Alexandria ALEX

Alex-ID: agm004714965 · 空间群: R-3m (#166)

基础信息

化学式
Rb8SBr4Cl3
Alex-ID
agm004714965
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
652.54
ų
晶胞参数 a
9.8191
Å
晶胞参数 b
9.6543
Å
晶胞参数 c
9.8194
Å
α 角
120.57
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8SBr4Cl3
Rb
8.00 · 50.0%
S
1.00 · 6.3%
Br
4.00 · 25.0%
Cl
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0776
eV/atom
形成能
-1.7926
eV/atom
校正后总能量
-51.0028
eV
原始总能量
-50.3394
eV

电子结构

间接带隙
0.4201
eV
直接带隙
0.4776
eV
费米能级态密度
1.1216
总磁矩
1.0124
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

RbS RbBr RbCl

计算时间

2023-02-05 18:09:14.304612

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: agm004714965).

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 agm004714965
data_agm004714965
_cell_length_a     9.81909
_cell_length_b     9.65428
_cell_length_c     9.81944
_cell_angle_alpha  120.56564
_cell_angle_beta   119.99883
_cell_angle_gamma  90.00000
_cell_volume       652.53571
_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
  Rb1 Rb 0.24854 0.73725 0.98870 1.00000
  Rb2 Rb 0.24854 0.73723 0.49708 1.00000
  Rb3 Rb 0.25355 0.26061 0.50709 1.00000
  Rb4 Rb 0.74016 0.73725 0.98870 1.00000
  Rb5 Rb 0.25984 0.26275 0.01130 1.00000
  Rb6 Rb 0.74645 0.73939 0.49291 1.00000
  Rb7 Rb 0.75146 0.26277 0.50292 1.00000
  Rb8 Rb 0.75146 0.26275 0.01130 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
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