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Pu2P3Rh5

Alexandria ALEX

Alex-ID: agm005622166 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pu2P3Rh5
Alex-ID
agm005622166
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
326.61
ų
晶胞参数 a
3.9654
Å
晶胞参数 b
6.3889
Å
晶胞参数 c
13.0435
Å
α 角
90.00
°
β 角
98.74
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2P3Rh5
Pu
4.00 · 20.0%
P
6.00 · 30.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1278
eV/atom
形成能
-0.7650
eV/atom
校正后总能量
-178.6018
eV
原始总能量
-178.6018
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
41.9670
总磁矩
19.8807
μB

其他信息

原型 ID

A2B3C5_276_spg36

分解产物

Pu8P11Rh18 PuPRh3 Pu10P19Rh28

计算时间

2023-06-25 05:45:21.557449

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: agm005622166).

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 agm005622166
data_agm005622166
_cell_length_a     3.96538
_cell_length_b     6.38888
_cell_length_c     13.04354
_cell_angle_alpha  90.00000
_cell_angle_beta   98.74316
_cell_angle_gamma  90.00000
_cell_volume       326.60930
_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 0.48271 0.78549 0.96541 1.00000
  Pu2 Pu 0.17769 0.74359 0.35538 1.00000
  Pu3 Pu 0.82231 0.24359 0.64462 1.00000
  Pu4 Pu 0.51729 0.28549 0.03459 1.00000
  P1 P 0.78776 0.68296 0.57552 1.00000
  P2 P 0.60945 0.51681 0.21890 1.00000
  P3 P 0.05260 0.99601 0.10519 1.00000
  P4 P 0.21224 0.18296 0.42448 1.00000
  P5 P 0.94740 0.49601 0.89481 1.00000
  P6 P 0.39055 0.01681 0.78110 1.00000
  Rh1 Rh 0.40181 0.40992 0.80362 1.00000
  Rh2 Rh 0.26481 0.48848 0.52961 1.00000
  Rh3 Rh 0.73519 0.98848 0.47039 1.00000
  Rh4 Rh 0.12036 0.23980 0.24072 1.00000
  Rh5 Rh 0.30825 0.87591 0.61650 1.00000
  Rh6 Rh 0.93527 0.12584 0.87054 1.00000
  Rh7 Rh 0.69175 0.37591 0.38350 1.00000
  Rh8 Rh 0.87964 0.73980 0.75928 1.00000
  Rh9 Rh 0.06473 0.62584 0.12946 1.00000
  Rh10 Rh 0.59819 0.90992 0.19638 1.00000
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