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RbBiCl4

Alexandria ALEX

Alex-ID: agm069948232 · 空间群: C2/c (#15)

基础信息

化学式
RbBiCl4
Alex-ID
agm069948232
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
428.59
ų
晶胞参数 a
7.0861
Å
晶胞参数 b
8.1193
Å
晶胞参数 c
9.0114
Å
α 角
112.28
°
β 角
108.17
°
γ 角
100.45
°

组成

元素组成(原子分数)
组成信息
化学式
RbBiCl4
Rb
2.00 · 16.7%
Bi
2.00 · 16.7%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-1.7479
eV/atom
校正后总能量
-40.7025
eV
原始总能量
-40.7025
eV

电子结构

间接带隙
3.5459
eV
直接带隙
3.6480
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_59_spg2

分解产物

RbBiCl4

计算时间

2024-12-31 01:03:16

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: agm069948232).

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 agm069948232
data_agm069948232
_cell_length_a     7.08606
_cell_length_b     8.11930
_cell_length_c     9.01139
_cell_angle_alpha  112.27514
_cell_angle_beta   108.16761
_cell_angle_gamma  100.44606
_cell_volume       428.59051
_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 0.88513 0.63539 0.27085 1.00000
  Rb2 Rb 0.11487 0.36461 0.72915 1.00000
  Bi1 Bi 0.66794 0.91794 0.83585 1.00000
  Bi2 Bi 0.33206 0.08206 0.16415 1.00000
  Cl1 Cl 0.94796 0.73479 0.91690 1.00000
  Cl2 Cl 0.76798 0.94974 0.59372 1.00000
  Cl3 Cl 0.46901 0.18234 0.91719 1.00000
  Cl4 Cl 0.32588 0.64401 0.59333 1.00000
  Cl5 Cl 0.67412 0.35599 0.40667 1.00000
  Cl6 Cl 0.53099 0.81766 0.08281 1.00000
  Cl7 Cl 0.23202 0.05026 0.40628 1.00000
  Cl8 Cl 0.05204 0.26521 0.08310 1.00000
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