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Pu8CuRh5

Alexandria ALEX

Alex-ID: agm006103448 · 空间群: I-4 (#82)

基础信息

化学式
Pu8CuRh5
Alex-ID
agm006103448
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
310.57
ų
晶胞参数 a
7.3894
Å
晶胞参数 b
7.3894
Å
晶胞参数 c
7.3894
Å
α 角
109.15
°
β 角
110.12
°
γ 角
109.15
°

组成

元素组成(原子分数)
组成信息
化学式
Pu8CuRh5
Pu
8.00 · 57.1%
Cu
1.00 · 7.1%
Rh
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-0.2877
eV/atom
校正后总能量
-159.6004
eV
原始总能量
-159.6004
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
60.4901
总磁矩
42.2643
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

PuCuRh Pu PuRh

计算时间

2023-08-11 04:53:13.777951

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: agm006103448).

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 agm006103448
data_agm006103448
_cell_length_a     7.38938
_cell_length_b     7.38938
_cell_length_c     7.38938
_cell_angle_alpha  109.14990
_cell_angle_beta   110.11580
_cell_angle_gamma  109.14990
_cell_volume       310.57113
_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
  Pu1 Pu 0.12293 0.75473 0.01916 1.00000
  Pu2 Pu 0.98084 0.10376 0.73557 1.00000
  Pu3 Pu 0.76063 0.24775 0.37291 1.00000
  Pu4 Pu 0.62709 0.38772 0.87484 1.00000
  Pu5 Pu 0.48712 0.61228 0.23937 1.00000
  Pu6 Pu 0.63180 0.89624 0.87707 1.00000
  Pu7 Pu 0.26443 0.24527 0.36820 1.00000
  Pu8 Pu 0.12516 0.75225 0.51288 1.00000
  Cu1 Cu 0.25000 0.50000 0.75000 1.00000
  Rh1 Rh 0.00723 0.37981 0.12864 1.00000
  Rh2 Rh 0.87136 0.87859 0.25117 1.00000
  Rh3 Rh 0.74883 0.62019 0.62742 1.00000
  Rh4 Rh 0.50000 0.00000 0.50000 1.00000
  Rh5 Rh 0.37258 0.12141 0.99277 1.00000
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