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NpU2Ni9

Alexandria ALEX

Alex-ID: agm005940468 · 空间群: R-3m (#166)

基础信息

化学式
NpU2Ni9
Alex-ID
agm005940468
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
167.47
ų
晶胞参数 a
4.8691
Å
晶胞参数 b
4.8691
Å
晶胞参数 c
8.6278
Å
α 角
73.61
°
β 角
73.61
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpU2Ni9
Np
1.00 · 8.3%
U
2.00 · 16.7%
Ni
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0433
eV/atom
形成能
-0.2024
eV/atom
校正后总能量
-90.0004
eV
原始总能量
-90.0004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
23.3261
总磁矩
6.2568
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

NpUNi2 UNi5 NpNi

计算时间

2023-07-24 12:57:13.840532

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: agm005940468).

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 agm005940468
data_agm005940468
_cell_length_a     4.86907
_cell_length_b     4.86907
_cell_length_c     8.62779
_cell_angle_alpha  73.60969
_cell_angle_beta   73.60969
_cell_angle_gamma  59.99947
_cell_volume       167.47424
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.85928 0.85928 0.42213 1.00000
  U2 U 0.14072 0.14072 0.57787 1.00000
  Ni1 Ni 0.66699 0.66699 0.99904 1.00000
  Ni2 Ni 0.33301 0.33301 0.00096 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.41664 0.41664 0.24917 1.00000
  Ni5 Ni 0.91756 0.41663 0.24917 1.00000
  Ni6 Ni 0.41663 0.91756 0.24917 1.00000
  Ni7 Ni 0.58336 0.58336 0.75083 1.00000
  Ni8 Ni 0.58337 0.08244 0.75083 1.00000
  Ni9 Ni 0.08244 0.58337 0.75083 1.00000
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