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U12IrRu5

Alexandria ALEX

Alex-ID: agm068280533 · 空间群: Immm (#71)

基础信息

化学式
U12IrRu5
Alex-ID
agm068280533
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
318.94
ų
晶胞参数 a
8.6201
Å
晶胞参数 b
8.6201
Å
晶胞参数 c
5.5553
Å
α 角
71.21
°
β 角
71.21
°
γ 角
110.52
°

组成

元素组成(原子分数)
组成信息
化学式
U12IrRu5
U
12.00 · 66.7%
Ir
1.00 · 5.6%
Ru
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
-0.1735
eV/atom
校正后总能量
-193.8222
eV
原始总能量
-193.8222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
33.2972
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C12_89_spg71

分解产物

U4Ru U2Ru UIr

计算时间

2024-09-13 13:00:17.440629

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: agm068280533).

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 agm068280533
data_agm068280533
_cell_length_a     8.62006
_cell_length_b     8.62006
_cell_length_c     5.55530
_cell_angle_alpha  71.21092
_cell_angle_beta   71.21092
_cell_angle_gamma  110.51560
_cell_volume       318.94059
_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 0.33445 0.33445 0.91474 1.00000
  U2 U 0.66555 0.66555 0.08526 1.00000
  U3 U 0.66552 0.66552 0.58309 1.00000
  U4 U 0.33448 0.33448 0.41691 1.00000
  U5 U 0.99989 0.33415 0.58327 1.00000
  U6 U 0.66585 0.00011 0.41673 1.00000
  U7 U 0.33415 0.99989 0.58327 1.00000
  U8 U 0.00011 0.66585 0.41673 1.00000
  U9 U 0.33428 0.00005 0.08195 1.00000
  U10 U 0.00005 0.33428 0.08195 1.00000
  U11 U 0.99995 0.66572 0.91805 1.00000
  U12 U 0.66572 0.99995 0.91805 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.33380 0.66620 0.00000 1.00000
  Ru3 Ru 0.66620 0.33380 0.00000 1.00000
  Ru4 Ru 0.33274 0.66726 0.50000 1.00000
  Ru5 Ru 0.66726 0.33274 0.50000 1.00000
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