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U2Fe3Si

Alexandria ALEX

Alex-ID: agm002355700 · 空间群: R-3m (#166)

基础信息

化学式
U2Fe3Si
Alex-ID
agm002355700
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
84.90
ų
晶胞参数 a
4.7273
Å
晶胞参数 b
4.7275
Å
晶胞参数 c
4.7275
Å
α 角
66.32
°
β 角
66.32
°
γ 角
66.32
°

组成

元素组成(原子分数)
组成信息
化学式
U2Fe3Si
Si
1.00 · 16.7%
U
2.00 · 33.3%
Fe
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.3709
eV/atom
校正后总能量
-55.6129
eV
原始总能量
-55.6129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
5.8833
总磁矩
0.0628
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

U2Fe3Si

计算时间

2019-02-05 08:00:08

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: agm002355700).

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 agm002355700
data_agm002355700
_cell_length_a     4.72727
_cell_length_b     4.72752
_cell_length_c     4.72752
_cell_angle_alpha  66.32286
_cell_angle_beta   66.32035
_cell_angle_gamma  66.32035
_cell_volume       84.89566
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  U1 U 0.62437 0.62431 0.62431 1.00000
  U2 U 0.37563 0.37569 0.37569 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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