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NpU5

Alexandria ALEX

Alex-ID: agm017207803 · 空间群: P1 (#1)

基础信息

化学式
NpU5
Alex-ID
agm017207803
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
235.43
ų
晶胞参数 a
5.0804
Å
晶胞参数 b
6.5094
Å
晶胞参数 c
7.8252
Å
α 角
106.41
°
β 角
101.58
°
γ 角
100.30
°

组成

元素组成(原子分数)
组成信息
化学式
NpU5
Np
2.00 · 16.7%
U
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0810
eV/atom
形成能
0.0810
eV/atom
校正后总能量
-137.7913
eV
原始总能量
-137.7913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
-1.0000
总磁矩
0.0003
μB

其他信息

原型 ID

AB5_749_spg2

分解产物

U Np

计算时间

2025-04-14 16:46:06

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: agm017207803).

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 agm017207803
data_agm017207803
_cell_length_a     5.08036
_cell_length_b     6.50941
_cell_length_c     7.82518
_cell_angle_alpha  106.40889
_cell_angle_beta   101.57696
_cell_angle_gamma  100.29959
_cell_volume       235.43049
_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
  Np1 Np 0.69456 0.38438 0.88920 1.00000
  Np2 Np 0.43445 0.63185 0.22673 1.00000
  U1 U 0.43337 0.13115 0.22669 1.00000
  U2 U 0.16074 0.85542 0.56015 1.00000
  U3 U 0.69294 0.88857 0.88998 1.00000
  U4 U 0.16172 0.35668 0.56014 1.00000
  U5 U 0.91847 0.86936 0.22376 1.00000
  U6 U 0.19953 0.64339 0.89910 1.00000
  U7 U 0.66258 0.61234 0.55397 1.00000
  U8 U 0.20440 0.14729 0.89280 1.00000
  U9 U 0.66908 0.11695 0.56539 1.00000
  U10 U 0.92765 0.37344 0.21887 1.00000
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