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Pu2NpRh3

Alexandria ALEX

Alex-ID: agm034786331 · 空间群: R-3m (#166)

基础信息

化学式
Pu2NpRh3
Alex-ID
agm034786331
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
118.38
ų
晶胞参数 a
5.3318
Å
晶胞参数 b
5.3318
Å
晶胞参数 c
5.3318
Å
α 角
64.78
°
β 角
64.78
°
γ 角
64.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2NpRh3
Pu
2.00 · 33.3%
Np
1.00 · 16.7%
Rh
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.3974
eV/atom
校正后总能量
-66.0432
eV
原始总能量
-66.0432
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
18.6250
总磁矩
13.7305
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

NpRh PuRh

计算时间

2025-04-13 17:20:07

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: agm034786331).

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 agm034786331
data_agm034786331
_cell_length_a     5.33180
_cell_length_b     5.33180
_cell_length_c     5.33180
_cell_angle_alpha  64.77763
_cell_angle_beta   64.77763
_cell_angle_gamma  64.77763
_cell_volume       118.38183
_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 0.38317 0.38317 0.38317 1.00000
  Pu2 Pu 0.61683 0.61683 0.61683 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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