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Fe2Cu3

Alexandria ALEX

Alex-ID: agm005408652 · 空间群: P-3m1 (#164)

基础信息

化学式
Fe2Cu3
Alex-ID
agm005408652
元素数
2
位点数
5
空间群
P-3m1 (#164)
晶系
trigonal
体积
68.07
ų
晶胞参数 a
3.9857
Å
晶胞参数 b
3.9857
Å
晶胞参数 c
4.9481
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Cu3
Fe
2.00 · 40.0%
Cu
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.4865
eV/atom
形成能
0.4865
eV/atom
校正后总能量
-26.9725
eV
原始总能量
-26.9725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0447
eV
费米能级态密度
4.6860
总磁矩
5.2789
μB

其他信息

原型 ID

A2B3_1_spg164

分解产物

Cu Fe

计算时间

2023-03-17 15:01:59.442789

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: agm005408652).

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 agm005408652
data_agm005408652
_cell_length_a     3.98574
_cell_length_b     3.98574
_cell_length_c     4.94806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       68.07432
_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 0.66667 0.33333 0.13248 1.00000
  Fe2 Fe 0.33333 0.66667 0.86752 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.63054 1.00000
  Cu3 Cu 0.33333 0.66667 0.36946 1.00000
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