U6Al8Fe5Si9

Alexandria ALEX

Alex-ID: agm005240793 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

U6Al8Fe5Si9

Alex-ID

agm005240793

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

449.59

Å³

晶胞参数 a

11.0971

晶胞参数 b

11.0971

晶胞参数 c

11.0971

α 角

158.82

β 角

113.44

γ 角

70.72

组成

元素组成（原子分数）

组成信息

化学式

U6Al8Fe5Si9

6.00 · 21.4%

8.00 · 28.6%

5.00 · 17.9%

9.00 · 32.1%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-0.3877

eV/atom

校正后总能量

-199.6707

原始总能量

-199.6707

电子结构

间接带隙

0.0000

直接带隙

0.0003

费米能级态密度

32.0445

总磁矩

8.2326

μB

其他信息

原型 ID

A5B6C8D9_0_spg71

分解产物

UFeSi2 UAlSi2 Al13Fe4 USi

计算时间

2023-05-11 04:06:27.104555

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: agm005240793).

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 agm005240793
data_agm005240793
_cell_length_a     11.09707
_cell_length_b     11.09707
_cell_length_c     11.09707
_cell_angle_alpha  158.81883
_cell_angle_beta   113.43987
_cell_angle_gamma  70.71732
_cell_volume       449.58788
_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 0.12768 0.12768 0.00000 1.00000
  U2 U 0.87232 0.87232 0.00000 1.00000
  U3 U 0.43934 0.12553 0.31381 1.00000
  U4 U 0.18829 0.87447 0.31381 1.00000
  U5 U 0.81171 0.12553 0.68619 1.00000
  U6 U 0.56066 0.87447 0.68619 1.00000
  Al1 Al 0.61628 0.61628 0.00000 1.00000
  Al2 Al 0.38372 0.38372 0.00000 1.00000
  Al3 Al 0.33606 0.50000 0.83606 1.00000
  Al4 Al 0.66394 0.50000 0.16394 1.00000
  Al5 Al 0.26430 0.76430 0.50000 1.00000
  Al6 Al 0.73570 0.23570 0.50000 1.00000
  Al7 Al 0.15032 0.00000 0.15032 1.00000
  Al8 Al 0.84968 0.00000 0.84968 1.00000
  Fe1 Fe 0.39912 0.71356 0.68556 1.00000
  Fe2 Fe 0.97199 0.28644 0.68556 1.00000
  Fe3 Fe 0.02801 0.71356 0.31444 1.00000
  Fe4 Fe 0.60088 0.28644 0.31444 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.39139 0.26119 0.13020 1.00000
  Si2 Si 0.86901 0.73881 0.13020 1.00000
  Si3 Si 0.13099 0.26119 0.86980 1.00000
  Si4 Si 0.60861 0.73881 0.86980 1.00000
  Si5 Si 0.24303 0.58818 0.65485 1.00000
  Si6 Si 0.06667 0.41182 0.65485 1.00000
  Si7 Si 0.93333 0.58818 0.34515 1.00000
  Si8 Si 0.75697 0.41182 0.34515 1.00000
  Si9 Si 0.50000 0.00000 0.50000 1.00000

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