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FeCu2Ge

Alexandria ALEX

Alex-ID: agm002829688 · 空间群: I-42d (#122)

基础信息

化学式
FeCu2Ge
Alex-ID
agm002829688
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
110.81
ų
晶胞参数 a
3.4954
Å
晶胞参数 b
3.4954
Å
晶胞参数 c
9.4001
Å
α 角
79.28
°
β 角
79.28
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeCu2Ge
Ge
2.00 · 25.0%
Fe
2.00 · 25.0%
Cu
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.3922
eV/atom
形成能
0.3292
eV/atom
校正后总能量
-40.1661
eV
原始总能量
-40.1661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
6.3829
总磁矩
4.4871
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Cu FeGe

计算时间

2017-01-18 12:23:56

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: agm002829688).

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 agm002829688
data_agm002829688
_cell_length_a     3.49542
_cell_length_b     3.49542
_cell_length_c     9.40009
_cell_angle_alpha  79.28493
_cell_angle_beta   79.28493
_cell_angle_gamma  90.00000
_cell_volume       110.80895
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.62310 0.12500 0.25000 1.00000
  Cu2 Cu 0.12690 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.37690 0.75000 1.00000
  Cu4 Cu 0.87500 0.87310 0.75000 1.00000
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