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Pu2B4Rh5

Alexandria ALEX

Alex-ID: agm002201019 · 空间群: Fmmm (#69)

基础信息

化学式
Pu2B4Rh5
Alex-ID
agm002201019
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
153.05
ų
晶胞参数 a
5.4767
Å
晶胞参数 b
5.6773
Å
晶胞参数 c
6.2489
Å
α 角
77.82
°
β 角
64.01
°
γ 角
61.20
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2B4Rh5
B
4.00 · 36.4%
Rh
5.00 · 45.5%
Pu
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0189
eV/atom
形成能
-0.5415
eV/atom
校正后总能量
-98.0872
eV
原始总能量
-98.0872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
22.5808
总磁矩
10.9234
μB

其他信息

原型 ID

A2B4C5_20_spg69

分解产物

PuB4 PuB2Rh3 PuRh

计算时间

2023-03-24 08:14:42.635651

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: agm002201019).

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 agm002201019
data_agm002201019
_cell_length_a     5.47675
_cell_length_b     5.67726
_cell_length_c     6.24890
_cell_angle_alpha  77.81795
_cell_angle_beta   64.01390
_cell_angle_gamma  61.20074
_cell_volume       153.05093
_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
  B1 B 0.78922 0.68636 0.73528 1.00000
  B2 B 0.21077 0.31362 0.26472 1.00000
  B3 B 0.52448 0.68643 0.26474 1.00000
  B4 B 0.47548 0.31360 0.73526 1.00000
  Rh1 Rh 0.49999 1.00000 0.99999 1.00000
  Rh2 Rh 0.99999 0.50000 0.99999 1.00000
  Rh3 Rh 0.49999 0.50000 0.99999 1.00000
  Rh4 Rh 0.25004 0.49999 0.49995 1.00000
  Rh5 Rh 0.74994 0.50001 0.50004 1.00000
  Pu1 Pu 0.85923 0.99998 0.28155 1.00000
  Pu2 Pu 0.14073 0.00002 0.71848 1.00000
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