Li2Pu4Rh5

Alexandria ALEX

Alex-ID: agm005661208 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Li2Pu4Rh5

Alex-ID

agm005661208

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

409.69

Å³

晶胞参数 a

5.4941

晶胞参数 b

8.3780

晶胞参数 c

10.2135

α 角

114.21

β 角

105.60

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2Pu4Rh5

4.00 · 18.2%

8.00 · 36.4%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0616

eV/atom

形成能

-0.3564

eV/atom

校正后总能量

-203.6665

原始总能量

-203.6665

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

55.0891

总磁矩

38.9243

μB

其他信息

原型 ID

A2B4C5_687_spg12

分解产物

Li3(PuRh2)2 LiPuRh PuRh

计算时间

2023-06-22 01:42:14.453723

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: agm005661208).

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 agm005661208
data_agm005661208
_cell_length_a     5.49405
_cell_length_b     8.37804
_cell_length_c     10.21355
_cell_angle_alpha  114.21383
_cell_angle_beta   105.60233
_cell_angle_gamma  90.00000
_cell_volume       409.69384
_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
  Li1 Li 0.94529 0.69529 0.39058 1.00000
  Li2 Li 0.55471 0.30471 0.60942 1.00000
  Li3 Li 0.05471 0.30471 0.60942 1.00000
  Li4 Li 0.44529 0.69529 0.39058 1.00000
  Pu1 Pu 0.93761 0.20917 0.87523 1.00000
  Pu2 Pu 0.06239 0.79083 0.12477 1.00000
  Pu3 Pu 0.56238 0.33394 0.12477 1.00000
  Pu4 Pu 0.43761 0.66606 0.87523 1.00000
  Pu5 Pu 0.65172 0.02812 0.30344 1.00000
  Pu6 Pu 0.34828 0.97188 0.69656 1.00000
  Pu7 Pu 0.84828 0.72468 0.69656 1.00000
  Pu8 Pu 0.15172 0.27532 0.30344 1.00000
  Rh1 Rh 0.25000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.00000 0.00000 1.00000
  Rh3 Rh 0.57358 0.66785 0.14715 1.00000
  Rh4 Rh 0.42642 0.33215 0.85285 1.00000
  Rh5 Rh 0.92642 0.52070 0.85285 1.00000
  Rh6 Rh 0.07358 0.47930 0.14715 1.00000
  Rh7 Rh 0.79018 0.98443 0.58037 1.00000
  Rh8 Rh 0.20982 0.01557 0.41963 1.00000
  Rh9 Rh 0.29018 0.59594 0.58037 1.00000
  Rh10 Rh 0.70982 0.40406 0.41963 1.00000

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