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Pu3Cu7Rh2

Alexandria ALEX

Alex-ID: agm024535048 · 空间群: R-3m (#166)

基础信息

化学式
Pu3Cu7Rh2
Alex-ID
agm024535048
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
194.66
ų
晶胞参数 a
9.1863
Å
晶胞参数 b
9.1863
Å
晶胞参数 c
9.1863
Å
α 角
32.11
°
β 角
32.11
°
γ 角
32.11
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Cu7Rh2
Pu
3.00 · 25.0%
Cu
7.00 · 58.3%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1069
eV/atom
形成能
-0.0685
eV/atom
校正后总能量
-87.6407
eV
原始总能量
-87.6407
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
30.9192
总磁矩
16.3911
μB

其他信息

原型 ID

A2B3C7_62_spg12

分解产物

PuCuRh Pu2Cu3Rh Cu

计算时间

2025-05-16 03:49:52

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: agm024535048).

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 agm024535048
data_agm024535048
_cell_length_a     9.18629
_cell_length_b     9.18629
_cell_length_c     9.18629
_cell_angle_alpha  32.11218
_cell_angle_beta   32.11218
_cell_angle_gamma  32.11218
_cell_volume       194.66460
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14601 0.14601 0.14601 1.00000
  Pu3 Pu 0.85399 0.85399 0.85399 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08421 0.58341 0.58341 1.00000
  Cu3 Cu 0.58341 0.58341 0.08421 1.00000
  Cu4 Cu 0.58341 0.08421 0.58341 1.00000
  Cu5 Cu 0.91579 0.41659 0.41659 1.00000
  Cu6 Cu 0.41659 0.91579 0.41659 1.00000
  Cu7 Cu 0.41659 0.41659 0.91579 1.00000
  Rh1 Rh 0.33218 0.33218 0.33218 1.00000
  Rh2 Rh 0.66782 0.66782 0.66782 1.00000
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