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Sr2Al6Si4Au

Alexandria ALEX

Alex-ID: agm020065459 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sr2Al6Si4Au
Alex-ID
agm020065459
元素数
4
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
282.99
ų
晶胞参数 a
18.6366
Å
晶胞参数 b
18.6366
Å
晶胞参数 c
18.6366
Å
α 角
12.96
°
β 角
12.96
°
γ 角
12.96
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Al6Si4Au
Sr
2.00 · 15.4%
Al
6.00 · 46.2%
Si
4.00 · 30.8%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-0.3076
eV/atom
校正后总能量
-54.8207
eV
原始总能量
-54.8207
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
3.5326
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4D6_19_spg166

分解产物

SrAl8SiAu4 Sr(AlSi)2 Si Al

计算时间

2024-12-30 21:10:28

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: agm020065459).

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 agm020065459
data_agm020065459
_cell_length_a     18.63659
_cell_length_b     18.63659
_cell_length_c     18.63659
_cell_angle_alpha  12.95628
_cell_angle_beta   12.95628
_cell_angle_gamma  12.95628
_cell_volume       282.99368
_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
  Sr1 Sr 0.43327 0.43327 0.43327 1.00000
  Sr2 Sr 0.56673 0.56673 0.56673 1.00000
  Al1 Al 0.68376 0.68376 0.68376 1.00000
  Al2 Al 0.95187 0.95187 0.95187 1.00000
  Al3 Al 0.04813 0.04813 0.04813 1.00000
  Al4 Al 0.31624 0.31624 0.31624 1.00000
  Al5 Al 0.18326 0.18326 0.18326 1.00000
  Al6 Al 0.81674 0.81674 0.81674 1.00000
  Si1 Si 0.13700 0.13700 0.13700 1.00000
  Si2 Si 0.72945 0.72945 0.72945 1.00000
  Si3 Si 0.86300 0.86300 0.86300 1.00000
  Si4 Si 0.27055 0.27055 0.27055 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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