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Rb4Bi2O5

Alexandria ALEX

Alex-ID: agm005656861 · 空间群: Cm (#8)

基础信息

化学式
Rb4Bi2O5
Alex-ID
agm005656861
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
293.05
ų
晶胞参数 a
6.2364
Å
晶胞参数 b
6.2364
Å
晶胞参数 c
8.2452
Å
α 角
82.96
°
β 角
82.96
°
γ 角
67.51
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4Bi2O5
Rb
4.00 · 36.4%
Bi
2.00 · 18.2%
O
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0277
eV/atom
形成能
-1.6267
eV/atom
校正后总能量
-54.3164
eV
原始总能量
-50.8049
eV

电子结构

间接带隙
2.8768
eV
直接带隙
2.9276
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_45_spg8

分解产物

RbBiO2 Rb3BiO3

计算时间

2023-06-22 07:51:42.468023

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: agm005656861).

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 agm005656861
data_agm005656861
_cell_length_a     6.23639
_cell_length_b     6.23639
_cell_length_c     8.24523
_cell_angle_alpha  82.96296
_cell_angle_beta   82.96296
_cell_angle_gamma  67.50652
_cell_volume       293.04830
_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 0.99155 0.99155 0.01384 1.00000
  Rb2 Rb 0.00276 0.00276 0.51126 1.00000
  Rb3 Rb 0.33496 0.33496 0.14269 1.00000
  Rb4 Rb 0.66429 0.66429 0.87188 1.00000
  Bi1 Bi 0.34412 0.34412 0.69042 1.00000
  Bi2 Bi 0.63783 0.63783 0.33953 1.00000
  O1 O 0.20951 0.66874 0.77972 1.00000
  O2 O 0.85548 0.40170 0.18070 1.00000
  O3 O 0.40170 0.85548 0.18070 1.00000
  O4 O 0.66874 0.20951 0.77972 1.00000
  O5 O 0.43211 0.43211 0.43829 1.00000
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