导航

HEAS Data Platform · 材料科学计算数据库

Rb3(InBi2)2

Alexandria ALEX

Alex-ID: agm003339645 · 空间群: C2/c (#15)

基础信息

化学式
Rb3(InBi2)2
Alex-ID
agm003339645
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
815.47
ų
晶胞参数 a
8.8333
Å
晶胞参数 b
9.8516
Å
晶胞参数 c
9.8516
Å
α 角
82.12
°
β 角
77.85
°
γ 角
77.85
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3(InBi2)2
Rb
6.00 · 33.3%
In
4.00 · 22.2%
Bi
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0747
eV/atom
形成能
-0.2224
eV/atom
校正后总能量
-51.9345
eV
原始总能量
-51.9345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0339
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C4_343_spg15

分解产物

RbInBi RbBi2

计算时间

2022-01-30 02:13:18.661860

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: agm003339645).

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 agm003339645
data_agm003339645
_cell_length_a     8.83325
_cell_length_b     9.85160
_cell_length_c     9.85160
_cell_angle_alpha  82.11608
_cell_angle_beta   77.85413
_cell_angle_gamma  77.85413
_cell_volume       815.47069
_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 0.92462 0.01472 0.25632 1.00000
  Rb2 Rb 0.57538 0.74368 0.98528 1.00000
  Rb3 Rb 0.07538 0.98528 0.74368 1.00000
  Rb4 Rb 0.42462 0.25632 0.01472 1.00000
  Rb5 Rb 0.25000 0.59735 0.40265 1.00000
  Rb6 Rb 0.75000 0.40265 0.59735 1.00000
  In1 In 0.51003 0.19066 0.41644 1.00000
  In2 In 0.98997 0.58355 0.80934 1.00000
  In3 In 0.48997 0.80934 0.58356 1.00000
  In4 In 0.01003 0.41645 0.19066 1.00000
  Bi1 Bi 0.40733 0.95527 0.30938 1.00000
  Bi2 Bi 0.09267 0.69062 0.04473 1.00000
  Bi3 Bi 0.59267 0.04473 0.69062 1.00000
  Bi4 Bi 0.90733 0.30938 0.95527 1.00000
  Bi5 Bi 0.16223 0.21926 0.41143 1.00000
  Bi6 Bi 0.33777 0.58857 0.78074 1.00000
  Bi7 Bi 0.83777 0.78074 0.58857 1.00000
  Bi8 Bi 0.66223 0.41143 0.21926 1.00000
获取直接链接