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Pr2Np5Rh2

Alexandria ALEX

Alex-ID: agm010045667 · 空间群: P-1 (#2)

基础信息

化学式
Pr2Np5Rh2
Alex-ID
agm010045667
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
196.89
ų
晶胞参数 a
3.4777
Å
晶胞参数 b
4.6945
Å
晶胞参数 c
12.4789
Å
α 角
87.47
°
β 角
75.41
°
γ 角
90.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Np5Rh2
Pr
2.00 · 22.2%
Np
5.00 · 55.6%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-0.1349
eV/atom
校正后总能量
-90.1887
eV
原始总能量
-90.1887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
18.9813
总磁矩
-1.5528
μB

其他信息

原型 ID

A2B2C5_513_spg12

分解产物

Np PrRh

计算时间

2024-04-01 03:51:51

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: agm010045667).

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 agm010045667
data_agm010045667
_cell_length_a     3.47768
_cell_length_b     4.69453
_cell_length_c     12.47893
_cell_angle_alpha  87.46600
_cell_angle_beta   75.40528
_cell_angle_gamma  90.85973
_cell_volume       196.89348
_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
  Pr1 Pr 0.84854 0.25776 0.39604 1.00000
  Pr2 Pr 0.15146 0.74224 0.60396 1.00000
  Np1 Np 0.37638 0.63570 0.87347 1.00000
  Np2 Np 0.62362 0.36430 0.12653 1.00000
  Np3 Np 0.92156 0.27380 0.83572 1.00000
  Np4 Np 0.07844 0.72620 0.16428 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.39901 0.77206 0.34142 1.00000
  Rh2 Rh 0.60099 0.22794 0.65858 1.00000
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