UFe3Si7

Alexandria ALEX

Alex-ID: agm023733944 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

UFe3Si7

Alex-ID

agm023733944

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

294.74

Å³

晶胞参数 a

7.6271

晶胞参数 b

7.6271

晶胞参数 c

7.6271

α 角

57.37

β 角

57.37

γ 角

57.37

组成

元素组成（原子分数）

组成信息

化学式

UFe3Si7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-0.4455

eV/atom

校正后总能量

-159.0755

原始总能量

-159.0755

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

6.6539

总磁矩

0.8216

μB

其他信息

原型 ID

AB3C7_46_spg167

分解产物

U2Fe3Si5 FeSi2 USi3

计算时间

2025-01-03 12:30:49

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: agm023733944).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm023733944
data_agm023733944
_cell_length_a     7.62711
_cell_length_b     7.62711
_cell_length_c     7.62711
_cell_angle_alpha  57.36972
_cell_angle_beta   57.36972
_cell_angle_gamma  57.36972
_cell_volume       294.74420
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.57820 0.25000 0.92180 1.00000
  Fe2 Fe 0.92180 0.57820 0.25000 1.00000
  Fe3 Fe 0.25000 0.92180 0.57820 1.00000
  Fe4 Fe 0.42180 0.75000 0.07820 1.00000
  Fe5 Fe 0.07820 0.42180 0.75000 1.00000
  Fe6 Fe 0.75000 0.07820 0.42180 1.00000
  Si1 Si 0.33909 0.14605 0.92700 1.00000
  Si2 Si 0.92700 0.33909 0.14605 1.00000
  Si3 Si 0.14605 0.92700 0.33909 1.00000
  Si4 Si 0.16091 0.57300 0.35395 1.00000
  Si5 Si 0.57300 0.35395 0.16091 1.00000
  Si6 Si 0.35395 0.16091 0.57300 1.00000
  Si7 Si 0.66091 0.85395 0.07300 1.00000
  Si8 Si 0.07300 0.66091 0.85395 1.00000
  Si9 Si 0.85395 0.07300 0.66091 1.00000
  Si10 Si 0.83909 0.42700 0.64605 1.00000
  Si11 Si 0.42700 0.64605 0.83909 1.00000
  Si12 Si 0.64605 0.83909 0.42700 1.00000
  Si13 Si 0.25000 0.25000 0.25000 1.00000
  Si14 Si 0.75000 0.75000 0.75000 1.00000

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