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Rb2Si4Au5

Alexandria ALEX

Alex-ID: agm005659835 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Si4Au5
Alex-ID
agm005659835
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
296.70
ų
晶胞参数 a
7.1546
Å
晶胞参数 b
6.3433
Å
晶胞参数 c
8.7210
Å
α 角
72.72
°
β 角
65.68
°
γ 角
55.66
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Si4Au5
Rb
2.00 · 18.2%
Si
4.00 · 36.4%
Au
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-0.1801
eV/atom
校正后总能量
-41.9950
eV
原始总能量
-41.9950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.5149
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_339_spg12

分解产物

RbSi2Au3 Rb4Si2Au7 Si

计算时间

2023-06-22 14:31:08.380710

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: agm005659835).

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 agm005659835
data_agm005659835
_cell_length_a     7.15464
_cell_length_b     6.34327
_cell_length_c     8.72103
_cell_angle_alpha  72.71745
_cell_angle_beta   65.68347
_cell_angle_gamma  55.65634
_cell_volume       296.69724
_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 0.25506 0.82362 0.66711 1.00000
  Rb2 Rb 0.74494 0.17638 0.33289 1.00000
  Si1 Si 0.39539 0.04721 0.16112 1.00000
  Si2 Si 0.60461 0.95279 0.83888 1.00000
  Si3 Si 0.84447 0.50754 0.80441 1.00000
  Si4 Si 0.15553 0.49246 0.19559 1.00000
  Au1 Au 0.17659 0.27881 0.91519 1.00000
  Au2 Au 0.82341 0.72119 0.08481 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.62983 0.27887 0.91517 1.00000
  Au5 Au 0.37017 0.72113 0.08483 1.00000
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