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Cs2Si4Au5

Alexandria ALEX

Alex-ID: agm005659843 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Si4Au5
Alex-ID
agm005659843
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
302.52
ų
晶胞参数 a
7.1586
Å
晶胞参数 b
6.3602
Å
晶胞参数 c
8.8208
Å
α 角
73.56
°
β 角
66.04
°
γ 角
55.74
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Si4Au5
Cs
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
0.0361
eV/atom
形成能
-0.2014
eV/atom
校正后总能量
-42.0076
eV
原始总能量
-42.0076
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
2.7413
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_339_spg12

分解产物

CsSiAu2 CsSiAu3 Si

计算时间

2023-06-24 08:29:56.546485

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: agm005659843).

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 agm005659843
data_agm005659843
_cell_length_a     7.15861
_cell_length_b     6.36024
_cell_length_c     8.82083
_cell_angle_alpha  73.55991
_cell_angle_beta   66.03616
_cell_angle_gamma  55.73664
_cell_volume       302.52260
_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 0.26733 0.81538 0.64981 1.00000
  Cs2 Cs 0.73267 0.18462 0.35019 1.00000
  Si1 Si 0.39600 0.05253 0.15487 1.00000
  Si2 Si 0.60400 0.94747 0.84513 1.00000
  Si3 Si 0.84686 0.50395 0.80250 1.00000
  Si4 Si 0.15314 0.49605 0.19750 1.00000
  Au1 Au 0.17576 0.27782 0.91493 1.00000
  Au2 Au 0.82424 0.72218 0.08507 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.63144 0.27799 0.91499 1.00000
  Au5 Au 0.36856 0.72201 0.08501 1.00000
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