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Al4Fe3Cu

Alexandria ALEX

Alex-ID: agm017995532 · 空间群: I4/mmm (#139)

基础信息

化学式
Al4Fe3Cu
Alex-ID
agm017995532
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
96.71
ų
晶胞参数 a
6.4937
Å
晶胞参数 b
6.4937
Å
晶胞参数 c
6.4937
Å
α 角
143.41
°
β 角
143.41
°
γ 角
52.71
°

组成

元素组成(原子分数)
组成信息
化学式
Al4Fe3Cu
Al
4.00 · 50.0%
Fe
3.00 · 37.5%
Cu
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0191
eV/atom
形成能
-0.2997
eV/atom
校正后总能量
-46.9279
eV
原始总能量
-46.9279
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
6.7322
总磁矩
0.1440
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Al3Fe2Cu AlFe

计算时间

2025-06-30 17:51:02

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: agm017995532).

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 agm017995532
data_agm017995532
_cell_length_a     6.49374
_cell_length_b     6.49374
_cell_length_c     6.49374
_cell_angle_alpha  143.41076
_cell_angle_beta   143.41076
_cell_angle_gamma  52.70932
_cell_volume       96.71074
_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
  Al1 Al 0.86928 0.36928 0.50000 1.00000
  Al2 Al 0.13072 0.63072 0.50000 1.00000
  Al3 Al 0.63072 0.13072 0.50000 1.00000
  Al4 Al 0.36928 0.86928 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75239 0.75239 0.00000 1.00000
  Fe3 Fe 0.24761 0.24761 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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