Cs3Rb2(BiAu2)2

Alexandria ALEX

Alex-ID: agm004490657 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Cs3Rb2(BiAu2)2

Alex-ID

agm004490657

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

508.64

Å³

晶胞参数 a

5.6652

晶胞参数 b

5.6652

晶胞参数 c

16.3468

α 角

99.98

β 角

99.98

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3Rb2(BiAu2)2

3.00 · 27.3%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.2092

eV/atom

形成能

-0.1866

eV/atom

校正后总能量

-27.4289

原始总能量

-27.4289

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.7998

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D4_0_spg139

分解产物

Rb2Au3 Cs2BiAu Rb3Au7 Rb2BiAu

计算时间

2022-06-18 06:32:48.649327

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: agm004490657).

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 agm004490657
data_agm004490657
_cell_length_a     5.66516
_cell_length_b     5.66516
_cell_length_c     16.34684
_cell_angle_alpha  99.97857
_cell_angle_beta   99.97857
_cell_angle_gamma  90.00000
_cell_volume       508.63926
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.15080 0.15080 0.30160 1.00000
  Cs3 Cs 0.84920 0.84920 0.69840 1.00000
  Rb1 Rb 0.30778 0.30778 0.61555 1.00000
  Rb2 Rb 0.69222 0.69222 0.38445 1.00000
  Bi1 Bi 0.42946 0.42946 0.85891 1.00000
  Bi2 Bi 0.57054 0.57054 0.14109 1.00000
  Au1 Au 0.41003 0.91003 0.82007 1.00000
  Au2 Au 0.91003 0.41003 0.82007 1.00000
  Au3 Au 0.08997 0.58997 0.17993 1.00000
  Au4 Au 0.58997 0.08997 0.17993 1.00000

获取直接链接