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Al5Fe8Si3

Alexandria ALEX

Alex-ID: agm047553283 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Al5Fe8Si3
Alex-ID
agm047553283
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
178.94
ų
晶胞参数 a
13.1951
Å
晶胞参数 b
13.1951
Å
晶胞参数 c
13.1951
Å
α 角
17.38
°
β 角
17.38
°
γ 角
17.38
°

组成

元素组成（原子分数）
组成信息
化学式
Al5Fe8Si3
Al
5.00 · 31.3%
Fe
8.00 · 50.0%
Si
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0173
eV/atom
形成能
-0.4227
eV/atom
校正后总能量
-109.4617
eV
原始总能量
-109.4617
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
17.2901
总磁矩
0.0598
μB

其他信息

原型 ID

A3B5C8_8_spg166

分解产物

Al2Fe3Si AlFe2Si

计算时间

2024-12-25 17:21:14

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: agm047553283).

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 agm047553283
data_agm047553283
_cell_length_a     13.19513
_cell_length_b     13.19513
_cell_length_c     13.19513
_cell_angle_alpha  17.38266
_cell_angle_beta   17.38266
_cell_angle_gamma  17.38266
_cell_volume       178.94162
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.87445 0.87445 0.87445 1.00000
  Al3 Al 0.12555 0.12555 0.12555 1.00000
  Al4 Al 0.37457 0.37457 0.37457 1.00000
  Al5 Al 0.62543 0.62543 0.62543 1.00000
  Fe1 Fe 0.18744 0.18744 0.18744 1.00000
  Fe2 Fe 0.43800 0.43800 0.43800 1.00000
  Fe3 Fe 0.68926 0.68926 0.68926 1.00000
  Fe4 Fe 0.93579 0.93579 0.93579 1.00000
  Fe5 Fe 0.81256 0.81256 0.81256 1.00000
  Fe6 Fe 0.06421 0.06421 0.06421 1.00000
  Fe7 Fe 0.31074 0.31074 0.31074 1.00000
  Fe8 Fe 0.56200 0.56200 0.56200 1.00000
  Si1 Si 0.24939 0.24939 0.24939 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.75061 0.75061 0.75061 1.00000
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