导航

HEAS Data Platform · 材料科学计算数据库

FeSi5

Alexandria ALEX

Alex-ID: agm005457599 · 空间群: Cm (#8)

基础信息

化学式
FeSi5
Alex-ID
agm005457599
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
80.62
ų
晶胞参数 a
4.6918
Å
晶胞参数 b
4.6918
Å
晶胞参数 c
7.3677
Å
α 角
66.47
°
β 角
66.47
°
γ 角
33.15
°

组成

元素组成(原子分数)
组成信息
化学式
FeSi5
Fe
1.00 · 16.7%
Si
5.00 · 83.3%

能量与稳定性

凸包上方能量
0.4207
eV/atom
形成能
0.1985
eV/atom
校正后总能量
-34.3870
eV
原始总能量
-34.3870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0644
eV
费米能级态密度
2.8166
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5_38_spg12

分解产物

FeSi2 Si

计算时间

2023-03-21 22:44:12.968108

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: agm005457599).

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 agm005457599
data_agm005457599
_cell_length_a     4.69176
_cell_length_b     4.69176
_cell_length_c     7.36774
_cell_angle_alpha  66.47113
_cell_angle_beta   66.47113
_cell_angle_gamma  33.14845
_cell_volume       80.62455
_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
  Fe1 Fe 0.02469 0.02469 0.01907 1.00000
  Si1 Si 0.29731 0.29731 0.30123 1.00000
  Si2 Si 0.65317 0.65317 0.72349 1.00000
  Si3 Si 0.57544 0.57544 0.25784 1.00000
  Si4 Si 0.95671 0.95671 0.59238 1.00000
  Si5 Si 0.32601 0.32601 0.93932 1.00000
获取直接链接