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Fe8Co2Si

Alexandria ALEX

Alex-ID: agm003523319 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Fe8Co2Si
Alex-ID
agm003523319
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
144.49
ų
晶胞参数 a
4.0494
Å
晶胞参数 b
6.0864
Å
晶胞参数 c
6.0864
Å
α 角
83.33
°
β 角
79.50
°
γ 角
79.50
°

组成

元素组成（原子分数）
组成信息
化学式
Fe8Co2Si
Fe
8.00 · 72.7%
Co
2.00 · 18.2%
Si
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.4677
eV/atom
形成能
0.3229
eV/atom
校正后总能量
-83.8197
eV
原始总能量
-83.8196
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
10.7583
总磁矩
21.8586
μB

其他信息

原型 ID

AB2C8_276_spg12

分解产物

Fe2CoSi Fe4Co Fe3Si

计算时间

2022-03-17 18:20:13.434993

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: agm003523319).

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 agm003523319
data_agm003523319
_cell_length_a     4.04942
_cell_length_b     6.08637
_cell_length_c     6.08637
_cell_angle_alpha  83.32796
_cell_angle_beta   79.50103
_cell_angle_gamma  79.50103
_cell_volume       144.49051
_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 0.81251 0.15775 0.65134 1.00000
  Fe2 Fe 0.18749 0.34866 0.84225 1.00000
  Fe3 Fe 0.88528 0.26876 0.26876 1.00000
  Fe4 Fe 0.11472 0.73124 0.73124 1.00000
  Fe5 Fe 0.81251 0.65134 0.15775 1.00000
  Fe6 Fe 0.18749 0.84225 0.34866 1.00000
  Fe7 Fe 0.29731 0.42178 0.42178 1.00000
  Fe8 Fe 0.70269 0.57822 0.57822 1.00000
  Co1 Co 0.45345 0.13714 0.13714 1.00000
  Co2 Co 0.54655 0.86286 0.86286 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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