Rb3HgBi2

Alexandria ALEX

Alex-ID: agm005676652 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Rb3HgBi2

Alex-ID

agm005676652

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,211.28

Å³

晶胞参数 a

7.3804

晶胞参数 b

13.7045

晶胞参数 c

12.5875

α 角

90.00

β 角

107.94

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3HgBi2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0641

eV/atom

形成能

-0.2893

eV/atom

校正后总能量

-51.0450

原始总能量

-51.0450

电子结构

间接带隙

0.0000

直接带隙

0.0499

费米能级态密度

14.1415

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2100_spg14

分解产物

Rb4HgBi2 Rb3(Hg2Bi)2 RbBi2

计算时间

2023-08-24 15:44:04.948389

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: agm005676652).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005676652
data_agm005676652
_cell_length_a     7.38041
_cell_length_b     13.70453
_cell_length_c     12.58753
_cell_angle_alpha  90.00001
_cell_angle_beta   107.93693
_cell_angle_gamma  90.00000
_cell_volume       1211.28498
_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 0.26969 0.90301 0.97619 1.00000
  Rb2 Rb 0.23031 0.40301 0.52381 1.00000
  Rb3 Rb 0.73031 0.09699 0.02381 1.00000
  Rb4 Rb 0.76969 0.59699 0.47619 1.00000
  Rb5 Rb 0.31615 0.52944 0.10509 1.00000
  Rb6 Rb 0.18385 0.02944 0.39491 1.00000
  Rb7 Rb 0.68385 0.47056 0.89491 1.00000
  Rb8 Rb 0.81615 0.97056 0.60509 1.00000
  Rb9 Rb 0.83381 0.77087 0.16108 1.00000
  Rb10 Rb 0.66619 0.27087 0.33892 1.00000
  Rb11 Rb 0.16619 0.22913 0.83892 1.00000
  Rb12 Rb 0.33381 0.72913 0.66108 1.00000
  Hg1 Hg 0.42770 0.80809 0.31811 1.00000
  Hg2 Hg 0.07230 0.30809 0.18189 1.00000
  Hg3 Hg 0.57230 0.19191 0.68189 1.00000
  Hg4 Hg 0.92770 0.69191 0.81811 1.00000
  Bi1 Bi 0.60196 0.98813 0.27744 1.00000
  Bi2 Bi 0.89804 0.48813 0.22256 1.00000
  Bi3 Bi 0.39804 0.01187 0.72256 1.00000
  Bi4 Bi 0.10196 0.51187 0.77744 1.00000
  Bi5 Bi 0.23536 0.63688 0.36427 1.00000
  Bi6 Bi 0.26464 0.13688 0.13573 1.00000
  Bi7 Bi 0.76464 0.36312 0.63573 1.00000
  Bi8 Bi 0.73536 0.86312 0.86427 1.00000

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