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Al5Fe6Si

Alexandria ALEX

Alex-ID: agm063166752 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Al5Fe6Si
Alex-ID
agm063166752
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
139.18
ų
晶胞参数 a
6.9879
Å
晶胞参数 b
6.9879
Å
晶胞参数 c
6.9879
Å
α 角
146.51
°
β 角
131.75
°
γ 角
60.01
°

组成

元素组成（原子分数）
组成信息
化学式
Al5Fe6Si
Al
5.00 · 41.7%
Fe
6.00 · 50.0%
Si
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3808
eV/atom
校正后总能量
-79.4961
eV
原始总能量
-79.4961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
11.2131
总磁矩
3.1424
μB

其他信息

原型 ID

AB5C6_109_spg12

分解产物

Al5Fe6Si

计算时间

2024-12-16 03:56:05

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: agm063166752).

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 agm063166752
data_agm063166752
_cell_length_a     6.98791
_cell_length_b     6.98791
_cell_length_c     6.98791
_cell_angle_alpha  146.50926
_cell_angle_beta   131.75438
_cell_angle_gamma  60.00571
_cell_volume       139.18399
_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 0.82480 0.32480 0.50000 1.00000
  Al2 Al 0.66647 0.66647 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.33353 0.33353 0.00000 1.00000
  Al5 Al 0.17520 0.67520 0.50000 1.00000
  Fe1 Fe 0.40332 0.16048 0.24284 1.00000
  Fe2 Fe 0.91763 0.16048 0.75716 1.00000
  Fe3 Fe 0.23161 0.50000 0.73161 1.00000
  Fe4 Fe 0.76839 0.50000 0.26839 1.00000
  Fe5 Fe 0.08237 0.83952 0.24284 1.00000
  Fe6 Fe 0.59668 0.83952 0.75716 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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