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Fe(Cu3Sn4)2

Alexandria ALEX

Alex-ID: agm072336766 · 空间群: R-3 (#148)

基础信息

化学式
Fe(Cu3Sn4)2
Alex-ID
agm072336766
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
290.08
ų
晶胞参数 a
6.6228
Å
晶胞参数 b
6.6228
Å
晶胞参数 c
6.6228
Å
α 角
88.24
°
β 角
88.24
°
γ 角
88.24
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(Cu3Sn4)2
Fe
1.00 · 6.7%
Cu
6.00 · 40.0%
Sn
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0977
eV/atom
形成能
0.0975
eV/atom
校正后总能量
-63.9824
eV
原始总能量
-63.9824
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
7.4294
总磁矩
1.2041
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Sn Cu FeSn

计算时间

2024-10-11 07:48:19.865857

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: agm072336766).

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 agm072336766
data_agm072336766
_cell_length_a     6.62276
_cell_length_b     6.62276
_cell_length_c     6.62276
_cell_angle_alpha  88.24493
_cell_angle_beta   88.24493
_cell_angle_gamma  88.24493
_cell_volume       290.08008
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.22586 0.55338 0.45537 1.00000
  Cu2 Cu 0.45537 0.22586 0.55338 1.00000
  Cu3 Cu 0.55338 0.45537 0.22586 1.00000
  Cu4 Cu 0.77414 0.44662 0.54463 1.00000
  Cu5 Cu 0.54463 0.77414 0.44662 1.00000
  Cu6 Cu 0.44662 0.54463 0.77414 1.00000
  Sn1 Sn 0.22486 0.22486 0.22486 1.00000
  Sn2 Sn 0.77514 0.77514 0.77514 1.00000
  Sn3 Sn 0.79321 0.08556 0.35173 1.00000
  Sn4 Sn 0.35173 0.79321 0.08556 1.00000
  Sn5 Sn 0.08556 0.35173 0.79321 1.00000
  Sn6 Sn 0.20679 0.91444 0.64827 1.00000
  Sn7 Sn 0.64827 0.20679 0.91444 1.00000
  Sn8 Sn 0.91444 0.64827 0.20679 1.00000
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