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Rb2Ba5Bi2

Alexandria ALEX

Alex-ID: agm010030955 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Rb2Ba5Bi2
Alex-ID
agm010030955
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
1,210.56
ų
晶胞参数 a
8.5595
Å
晶胞参数 b
8.5595
Å
晶胞参数 c
17.1978
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.10
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Ba5Bi2
Rb
4.00 · 22.2%
Ba
10.00 · 55.6%
Bi
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2541
eV/atom
形成能
-0.2783
eV/atom
校正后总能量
-43.6315
eV
原始总能量
-43.6315
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
17.1000
总磁矩
1.4369
μB

其他信息

原型 ID

A2B2C5_1726_spg64

分解产物

Ba5Bi3 Rb Ba

计算时间

2024-03-07 16:29:39.388449

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: agm010030955).

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 agm010030955
data_agm010030955
_cell_length_a     8.55947
_cell_length_b     8.55947
_cell_length_c     17.19779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.10120
_cell_volume       1210.56302
_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 0.10578 0.10578 0.12251 1.00000
  Rb2 Rb 0.89422 0.89422 0.87749 1.00000
  Rb3 Rb 0.39422 0.39422 0.62251 1.00000
  Rb4 Rb 0.60578 0.60578 0.37749 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.43727 0.06182 0.37208 1.00000
  Ba4 Ba 0.93818 0.56273 0.62792 1.00000
  Ba5 Ba 0.43818 0.06273 0.87208 1.00000
  Ba6 Ba 0.93727 0.56182 0.12792 1.00000
  Ba7 Ba 0.56273 0.93818 0.62792 1.00000
  Ba8 Ba 0.06182 0.43727 0.37208 1.00000
  Ba9 Ba 0.56182 0.93727 0.12792 1.00000
  Ba10 Ba 0.06273 0.43818 0.87208 1.00000
  Bi1 Bi 0.26070 0.73930 0.50000 1.00000
  Bi2 Bi 0.76070 0.23930 0.00000 1.00000
  Bi3 Bi 0.73930 0.26070 0.50000 1.00000
  Bi4 Bi 0.23930 0.76070 0.00000 1.00000
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