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LiPu6Ru5

Alexandria ALEX

Alex-ID: agm006074009 · 空间群: Immm (#71)

基础信息

化学式
LiPu6Ru5
Alex-ID
agm006074009
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
235.53
ų
晶胞参数 a
4.8592
Å
晶胞参数 b
6.6629
Å
晶胞参数 c
8.3626
Å
α 角
113.49
°
β 角
106.90
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiPu6Ru5
Ru
5.00 · 41.7%
Pu
6.00 · 50.0%
Li
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
-0.0909
eV/atom
校正后总能量
-135.3751
eV
原始总能量
-135.3751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
32.9788
总磁矩
-27.9948
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Li PuRu Pu

计算时间

2023-08-31 15:44:22.598495

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: agm006074009).

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 agm006074009
data_agm006074009
_cell_length_a     4.85918
_cell_length_b     6.66286
_cell_length_c     8.36263
_cell_angle_alpha  113.48688
_cell_angle_beta   106.90342
_cell_angle_gamma  89.96691
_cell_volume       235.52946
_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
  Ru1 Ru 0.34095 0.84095 0.68189 1.00000
  Ru2 Ru 0.66611 0.66611 0.33222 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.33389 0.33389 0.66778 1.00000
  Ru5 Ru 0.65905 0.15905 0.31811 1.00000
  Pu1 Pu 0.17097 0.42620 0.34206 1.00000
  Pu2 Pu 0.17109 0.91586 0.34206 1.00000
  Pu3 Pu 0.49998 0.25967 0.00000 1.00000
  Pu4 Pu 0.50002 0.74033 1.00000 1.00000
  Pu5 Pu 0.82891 0.08414 0.65794 1.00000
  Pu6 Pu 0.82903 0.57380 0.65794 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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