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Cs3Sn2Au3

Alexandria ALEX

Alex-ID: agm005579445 · 空间群: R-3m (#166)

基础信息

化学式
Cs3Sn2Au3
Alex-ID
agm005579445
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
317.20
ų
晶胞参数 a
8.4731
Å
晶胞参数 b
8.4731
Å
晶胞参数 c
8.4731
Å
α 角
48.91
°
β 角
48.91
°
γ 角
48.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Sn2Au3
Cs
3.00 · 37.5%
Sn
2.00 · 25.0%
Au
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
-0.2482
eV/atom
校正后总能量
-22.3927
eV
原始总能量
-22.3927
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
9.3967
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_14_spg166

分解产物

Cs3Sn4Au Cs4Sn2Au7 CsAu

计算时间

2023-06-10 14:09:40.235113

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: agm005579445).

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 agm005579445
data_agm005579445
_cell_length_a     8.47311
_cell_length_b     8.47311
_cell_length_c     8.47311
_cell_angle_alpha  48.90967
_cell_angle_beta   48.90967
_cell_angle_gamma  48.90967
_cell_volume       317.20300
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.08276 0.08276 0.08276 1.00000
  Cs3 Cs 0.91724 0.91724 0.91724 1.00000
  Sn1 Sn 0.74656 0.74656 0.74656 1.00000
  Sn2 Sn 0.25344 0.25344 0.25344 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
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