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PuURh

Alexandria ALEX

Alex-ID: agm003610550 · 空间群: P-1 (#2)

基础信息

化学式
PuURh
Alex-ID
agm003610550
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
119.12
ų
晶胞参数 a
4.6222
Å
晶胞参数 b
5.2769
Å
晶胞参数 c
5.3604
Å
α 角
81.39
°
β 角
76.30
°
γ 角
70.13
°

组成

元素组成(原子分数)
组成信息
化学式
PuURh
Pu
2.00 · 33.3%
U
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0867
eV/atom
形成能
-0.3197
eV/atom
校正后总能量
-67.8611
eV
原始总能量
-67.8611
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
15.6328
总磁矩
9.3739
μB

其他信息

原型 ID

ABC_569_spg2

分解产物

URh Pu

计算时间

2022-03-09 23:23:58.262808

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: agm003610550).

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 agm003610550
data_agm003610550
_cell_length_a     4.62221
_cell_length_b     5.27694
_cell_length_c     5.36041
_cell_angle_alpha  81.38967
_cell_angle_beta   76.29819
_cell_angle_gamma  70.13046
_cell_volume       119.12051
_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 0.45049 0.38666 0.68390 1.00000
  Pu2 Pu 0.73989 0.12190 0.13872 1.00000
  U1 U 0.79462 0.70121 0.69855 1.00000
  U2 U 0.39579 0.80734 0.12403 1.00000
  Rh1 Rh 0.13949 0.03685 0.60316 1.00000
  Rh2 Rh 0.05088 0.47178 0.21934 1.00000
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