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Rb3InBi3

Alexandria ALEX

Alex-ID: agm003545221 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb3InBi3
Alex-ID
agm003545221
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
695.69
ų
晶胞参数 a
8.7164
Å
晶胞参数 b
8.7164
Å
晶胞参数 c
9.3003
Å
α 角
87.95
°
β 角
87.95
°
γ 角
99.57
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3InBi3
Rb
6.00 · 42.9%
In
2.00 · 14.3%
Bi
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
-0.1827
eV/atom
校正后总能量
-37.1883
eV
原始总能量
-37.1883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1301
eV
费米能级态密度
5.1707
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_302_spg12

分解产物

Rb3InBi2 RbInBi RbBi2

计算时间

2022-04-04 04:35:12.305126

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: agm003545221).

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 agm003545221
data_agm003545221
_cell_length_a     8.71639
_cell_length_b     8.71639
_cell_length_c     9.30030
_cell_angle_alpha  87.95183
_cell_angle_beta   87.95183
_cell_angle_gamma  99.56953
_cell_volume       695.69328
_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 0.62213 0.62213 0.31833 1.00000
  Rb2 Rb 0.16968 0.83032 0.50000 1.00000
  Rb3 Rb 0.83032 0.16968 0.50000 1.00000
  Rb4 Rb 0.25970 0.74030 0.00000 1.00000
  Rb5 Rb 0.74030 0.25970 0.00000 1.00000
  Rb6 Rb 0.37787 0.37787 0.68167 1.00000
  In1 In 0.78273 0.78273 0.89350 1.00000
  In2 In 0.21727 0.21727 0.10650 1.00000
  Bi1 Bi 0.92134 0.92134 0.14639 1.00000
  Bi2 Bi 0.81191 0.56088 0.67428 1.00000
  Bi3 Bi 0.56088 0.81191 0.67428 1.00000
  Bi4 Bi 0.18809 0.43912 0.32572 1.00000
  Bi5 Bi 0.43912 0.18809 0.32572 1.00000
  Bi6 Bi 0.07866 0.07866 0.85361 1.00000
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