导航

HEAS Data Platform · 材料科学计算数据库

RbBi5Se8

Alexandria ALEX

Alex-ID: agm006115022 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbBi5Se8
Alex-ID
agm006115022
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
465.20
ų
晶胞参数 a
4.2313
Å
晶胞参数 b
10.3658
Å
晶胞参数 c
11.1267
Å
α 角
103.59
°
β 角
100.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbBi5Se8
Rb
1.00 · 7.1%
Bi
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.4937
eV/atom
校正后总能量
-55.2089
eV
原始总能量
-55.2089
eV

电子结构

间接带隙
0.8610
eV
直接带隙
1.0262
eV
费米能级态密度
-0.0977
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_199_spg12

分解产物

RbBi3Se5 Bi2Se3

计算时间

2023-08-11 07:11:38.537508

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: agm006115022).

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 agm006115022
data_agm006115022
_cell_length_a     4.23134
_cell_length_b     10.36580
_cell_length_c     11.12674
_cell_angle_alpha  103.59259
_cell_angle_beta   100.96111
_cell_angle_gamma  90.00001
_cell_volume       465.19778
_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 0.50003 0.49840 0.00007 1.00000
  Bi1 Bi 0.29566 0.65794 0.59133 1.00000
  Bi2 Bi 0.70441 0.34226 0.40882 1.00000
  Bi3 Bi 0.34561 0.04160 0.69122 1.00000
  Bi4 Bi 0.65430 0.95850 0.30861 1.00000
  Bi5 Bi 0.00001 0.00014 0.00001 1.00000
  Se1 Se 0.23092 0.14950 0.46183 1.00000
  Se2 Se 0.76905 0.85080 0.53810 1.00000
  Se3 Se 0.16625 0.49795 0.33249 1.00000
  Se4 Se 0.83382 0.50233 0.66765 1.00000
  Se5 Se 0.08007 0.80386 0.16014 1.00000
  Se6 Se 0.91986 0.19632 0.83973 1.00000
  Se7 Se 0.42405 0.84243 0.84810 1.00000
  Se8 Se 0.57595 0.15796 0.15190 1.00000
获取直接链接