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Np7U2

Alexandria ALEX

Alex-ID: agm009388044 · 空间群: P-1 (#2)

基础信息

化学式
Np7U2
Alex-ID
agm009388044
元素数
2
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
176.62
ų
晶胞参数 a
4.7924
Å
晶胞参数 b
6.0474
Å
晶胞参数 c
6.9876
Å
α 角
112.57
°
β 角
105.98
°
γ 角
93.44
°

组成

元素组成(原子分数)
组成信息
化学式
Np7U2
Np
7.00 · 77.8%
U
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1629
eV/atom
形成能
0.1629
eV/atom
校正后总能量
-111.6951
eV
原始总能量
-111.6951
eV

电子结构

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

其他信息

原型 ID

A2B7_158_spg12

分解产物

U Np

计算时间

2024-03-08 20:06:27.184914

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: agm009388044).

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 agm009388044
data_agm009388044
_cell_length_a     4.79235
_cell_length_b     6.04738
_cell_length_c     6.98756
_cell_angle_alpha  112.56860
_cell_angle_beta   105.97769
_cell_angle_gamma  93.44311
_cell_volume       176.61667
_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 0.30842 0.62216 0.69335 1.00000
  Np2 Np 0.69158 0.37784 0.30665 1.00000
  Np3 Np 0.03614 0.59845 0.20144 1.00000
  Np4 Np 0.96386 0.40155 0.79856 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Np6 Np 0.36682 0.19325 0.89417 1.00000
  Np7 Np 0.63318 0.80675 0.10583 1.00000
  U1 U 0.31941 0.18468 0.42298 1.00000
  U2 U 0.68059 0.81532 0.57702 1.00000
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