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Pu3URh3

Alexandria ALEX

Alex-ID: agm005993473 · 空间群: Cmmm (#65)

基础信息

化学式
Pu3URh3
Alex-ID
agm005993473
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
288.89
ų
晶胞参数 a
6.4663
Å
晶胞参数 b
6.4662
Å
晶胞参数 c
6.9125
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.75
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3URh3
Pu
6.00 · 42.9%
U
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1754
eV/atom
形成能
-0.2670
eV/atom
校正后总能量
-156.4150
eV
原始总能量
-156.4150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
43.4839
总磁矩
9.5033
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

PuURh2 Pu PuRh

计算时间

2023-08-06 19:38:21.519576

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: agm005993473).

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 agm005993473
data_agm005993473
_cell_length_a     6.46630
_cell_length_b     6.46620
_cell_length_c     6.91251
_cell_angle_alpha  89.99896
_cell_angle_beta   89.99895
_cell_angle_gamma  91.74870
_cell_volume       288.89367
_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 0.31631 0.31633 0.49991 1.00000
  Pu2 Pu 0.20197 0.79802 0.49999 1.00000
  Pu3 Pu 0.79803 0.20198 0.50001 1.00000
  Pu4 Pu 0.30962 0.69039 0.00000 1.00000
  Pu5 Pu 0.69038 0.30961 1.00000 1.00000
  Pu6 Pu 0.68369 0.68367 0.50009 1.00000
  U1 U 0.27447 0.27446 1.00000 1.00000
  U2 U 0.72553 0.72554 0.00000 1.00000
  Rh1 Rh 0.00002 0.00000 0.80049 1.00000
  Rh2 Rh 0.50006 0.99997 0.25464 1.00000
  Rh3 Rh 0.99997 0.50005 0.25461 1.00000
  Rh4 Rh 0.49994 0.00003 0.74536 1.00000
  Rh5 Rh 0.00003 0.49995 0.74539 1.00000
  Rh6 Rh 0.99998 1.00000 0.19951 1.00000
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