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Np5U3N8

Alexandria ALEX

Alex-ID: agm009154331 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Np5U3N8
Alex-ID
agm009154331
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
229.47
ų
晶胞参数 a
6.8609
Å
晶胞参数 b
6.8609
Å
晶胞参数 c
6.8609
Å
α 角
60.21
°
β 角
60.21
°
γ 角
60.21
°

组成

元素组成（原子分数）
组成信息
化学式
Np5U3N8
Np
5.00 · 31.3%
U
3.00 · 18.8%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-1.3839
eV/atom
校正后总能量
-184.3305
eV
原始总能量
-184.3305
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
31.1628
总磁矩
17.7028
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Np2UN3 NpUN2

计算时间

2024-10-24 15:49:46.300821

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: agm009154331).

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 agm009154331
data_agm009154331
_cell_length_a     6.86089
_cell_length_b     6.86089
_cell_length_c     6.86089
_cell_angle_alpha  60.21440
_cell_angle_beta   60.21440
_cell_angle_gamma  60.21440
_cell_volume       229.47235
_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 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.50000 0.50000 0.00000 1.00000
  Np5 Np 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  N1 N 0.75362 0.25002 0.25002 1.00000
  N2 N 0.25002 0.75362 0.25002 1.00000
  N3 N 0.25002 0.25002 0.75362 1.00000
  N4 N 0.75202 0.75202 0.75202 1.00000
  N5 N 0.24638 0.74998 0.74998 1.00000
  N6 N 0.74998 0.24638 0.74998 1.00000
  N7 N 0.74998 0.74998 0.24638 1.00000
  N8 N 0.24798 0.24798 0.24798 1.00000
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