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CsRbBiAu

Alexandria ALEX

Alex-ID: agm005180955 · 空间群: Amm2 (#38)

基础信息

化学式
CsRbBiAu
Alex-ID
agm005180955
元素数
4
位点数
4
空间群
Amm2 (#38)
晶系
orthorhombic
体积
236.51
ų
晶胞参数 a
5.1619
Å
晶胞参数 b
7.0035
Å
晶胞参数 c
7.0376
Å
α 角
89.86
°
β 角
90.00
°
γ 角
111.62
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbBiAu
Cs
1.00 · 25.0%
Rb
1.00 · 25.0%
Bi
1.00 · 25.0%
Au
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1064
eV/atom
形成能
-0.3245
eV/atom
校正后总能量
-10.2802
eV
原始总能量
-10.2802
eV

电子结构

间接带隙
0.1494
eV
直接带隙
0.4875
eV
费米能级态密度
1.2106
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_739_spg6

分解产物

Cs2BiAu Rb2BiAu

计算时间

2022-07-10 16:52:35.406991

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: agm005180955).

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 agm005180955
data_agm005180955
_cell_length_a     5.16191
_cell_length_b     7.00351
_cell_length_c     7.03762
_cell_angle_alpha  89.86385
_cell_angle_beta   90.00000
_cell_angle_gamma  111.62455
_cell_volume       236.51316
_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
  Cs1 Cs 0.84620 0.69240 0.84935 1.00000
  Rb1 Rb 0.60329 0.20658 0.34912 1.00000
  Bi1 Bi 0.31806 0.63613 0.35118 1.00000
  Au1 Au 0.89477 0.78954 0.34899 1.00000
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