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Rb7Bi4

Alexandria ALEX

Alex-ID: agm009777399 · 空间群: Immm (#71)

基础信息

化学式
Rb7Bi4
Alex-ID
agm009777399
元素数
2
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
550.15
ų
晶胞参数 a
20.3244
Å
晶胞参数 b
20.3244
Å
晶胞参数 c
4.7621
Å
α 角
96.45
°
β 角
96.45
°
γ 角
16.35
°

组成

元素组成(原子分数)
组成信息
化学式
Rb7Bi4
Rb
7.00 · 63.6%
Bi
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
-0.2147
eV/atom
校正后总能量
-24.6581
eV
原始总能量
-24.6581
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
9.4398
总磁矩
0.5693
μB

其他信息

原型 ID

A4B7_284_spg6

分解产物

Rb3Bi RbBi

计算时间

2024-03-31 21:18:33

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: agm009777399).

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 agm009777399
data_agm009777399
_cell_length_a     20.32444
_cell_length_b     20.32444
_cell_length_c     4.76213
_cell_angle_alpha  96.44735
_cell_angle_beta   96.44735
_cell_angle_gamma  16.34873
_cell_volume       550.14526
_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 0.65284 0.65284 0.65998 1.00000
  Rb2 Rb 0.34716 0.34716 0.34002 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.08880 0.08880 0.09769 1.00000
  Rb5 Rb 0.25755 0.25755 0.75838 1.00000
  Rb6 Rb 0.74245 0.74245 0.24162 1.00000
  Rb7 Rb 0.91120 0.91120 0.90231 1.00000
  Bi1 Bi 0.53664 0.53664 0.53773 1.00000
  Bi2 Bi 0.46336 0.46336 0.46227 1.00000
  Bi3 Bi 0.81871 0.81871 0.81212 1.00000
  Bi4 Bi 0.18129 0.18129 0.18788 1.00000
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