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U3Fe7Cu2

Alexandria ALEX

Alex-ID: agm024485744 · 空间群: C2/m (#12)

基础信息

化学式
U3Fe7Cu2
Alex-ID
agm024485744
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
171.79
ų
晶胞参数 a
5.1498
Å
晶胞参数 b
4.8879
Å
晶胞参数 c
8.4409
Å
α 角
79.00
°
β 角
72.21
°
γ 角
58.18
°

组成

元素组成(原子分数)
组成信息
化学式
U3Fe7Cu2
U
3.00 · 25.0%
Fe
7.00 · 58.3%
Cu
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1114
eV/atom
形成能
0.0045
eV/atom
校正后总能量
-101.3689
eV
原始总能量
-101.3689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
14.4818
总磁矩
4.8212
μB

其他信息

原型 ID

A2B3C7_319_spg12

分解产物

U2Fe3 Fe Cu

计算时间

2025-05-16 04:56:13

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: agm024485744).

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 agm024485744
data_agm024485744
_cell_length_a     5.14982
_cell_length_b     4.88789
_cell_length_c     8.44088
_cell_angle_alpha  78.99667
_cell_angle_beta   72.21022
_cell_angle_gamma  58.18111
_cell_volume       171.79218
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.14095 0.13792 0.58169 1.00000
  U3 U 0.85905 0.86208 0.41831 1.00000
  Fe1 Fe 0.10249 0.53930 0.75265 1.00000
  Fe2 Fe 0.60334 0.54127 0.75322 1.00000
  Fe3 Fe 0.61574 0.03517 0.73553 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  Fe5 Fe 0.38426 0.96483 0.26447 1.00000
  Fe6 Fe 0.39666 0.45873 0.24678 1.00000
  Fe7 Fe 0.89751 0.46070 0.24735 1.00000
  Cu1 Cu 0.34225 0.31658 0.99812 1.00000
  Cu2 Cu 0.65775 0.68342 0.00188 1.00000
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