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Fe2CoSn4

Alexandria ALEX

Alex-ID: agm014289573 · 空间群: C2/m (#12)

基础信息

化学式
Fe2CoSn4
Alex-ID
agm014289573
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
130.13
ų
晶胞参数 a
6.5794
Å
晶胞参数 b
6.5794
Å
晶胞参数 c
5.3091
Å
α 角
73.90
°
β 角
73.90
°
γ 角
36.30
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2CoSn4
Fe
2.00 · 28.6%
Co
1.00 · 14.3%
Sn
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0160
eV/atom
形成能
-0.0151
eV/atom
校正后总能量
-40.1659
eV
原始总能量
-40.1659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
5.2645
总磁矩
4.3862
μB

其他信息

原型 ID

AB2C4_414_spg12

分解产物

CoSn2 FeSn

计算时间

2024-07-21 06:48:54.777305

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: agm014289573).

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 agm014289573
data_agm014289573
_cell_length_a     6.57941
_cell_length_b     6.57941
_cell_length_c     5.30914
_cell_angle_alpha  73.90448
_cell_angle_beta   73.90448
_cell_angle_gamma  36.29617
_cell_volume       130.12850
_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 0.21727 0.21727 0.63595 1.00000
  Fe2 Fe 0.78273 0.78273 0.36405 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.16836 0.16836 0.17587 1.00000
  Sn2 Sn 0.83164 0.83164 0.82413 1.00000
  Sn3 Sn 0.43397 0.43397 0.30559 1.00000
  Sn4 Sn 0.56603 0.56603 0.69441 1.00000
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