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Pu3Np5B

Alexandria ALEX

Alex-ID: agm072531258 · 空间群: P1 (#1)

基础信息

化学式
Pu3Np5B
Alex-ID
agm072531258
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
164.88
ų
晶胞参数 a
3.3883
Å
晶胞参数 b
5.5914
Å
晶胞参数 c
9.3293
Å
α 角
80.92
°
β 角
94.37
°
γ 角
72.37
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Np5B
Pu
3.00 · 33.3%
Np
5.00 · 55.6%
B
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2285
eV/atom
形成能
0.1604
eV/atom
校正后总能量
-112.9336
eV
原始总能量
-112.9336
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
-1.0000
总磁矩
5.9412
μB

其他信息

原型 ID

AB3C5_1339_spg8

分解产物

Pu Np PuB4

计算时间

2024-09-23 21:38:16.146804

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: agm072531258).

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 agm072531258
data_agm072531258
_cell_length_a     3.38832
_cell_length_b     5.59139
_cell_length_c     9.32928
_cell_angle_alpha  80.91511
_cell_angle_beta   94.36881
_cell_angle_gamma  72.36826
_cell_volume       164.88045
_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 0.36922 0.01061 0.44840 1.00000
  Pu2 Pu 0.39466 0.57063 0.53643 1.00000
  Pu3 Pu 0.91718 0.45532 0.38152 1.00000
  Np1 Np 0.18505 0.05610 0.69475 1.00000
  Np2 Np 0.68556 0.69908 0.87738 1.00000
  Np3 Np 0.55196 0.18434 0.12366 1.00000
  Np4 Np 0.34796 0.37244 0.83692 1.00000
  Np5 Np 0.47957 0.63638 0.14657 1.00000
  B1 B 0.06883 0.01510 0.95436 1.00000
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