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NpU3N6

Alexandria ALEX

Alex-ID: agm003573170 · 空间群: R-3 (#148)

基础信息

化学式
NpU3N6
Alex-ID
agm003573170
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
306.65
ų
晶胞参数 a
6.7465
Å
晶胞参数 b
6.7465
Å
晶胞参数 c
6.7465
Å
α 角
91.71
°
β 角
91.71
°
γ 角
91.71
°

组成

元素组成(原子分数)
组成信息
化学式
NpU3N6
Np
2.00 · 10.0%
U
6.00 · 30.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
-1.4824
eV/atom
校正后总能量
-218.6872
eV
原始总能量
-218.6872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
31.9434
总磁矩
14.0068
μB

其他信息

原型 ID

AB3C6_17_spg148

分解产物

Np5UN6 Np2UN3 U4N7

计算时间

2022-03-30 08:10:08.938783

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: agm003573170).

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 agm003573170
data_agm003573170
_cell_length_a     6.74647
_cell_length_b     6.74647
_cell_length_c     6.74647
_cell_angle_alpha  91.71010
_cell_angle_beta   91.71010
_cell_angle_gamma  91.71010
_cell_volume       306.64553
_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
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  U1 U 0.44609 0.93771 0.74805 1.00000
  U2 U 0.93771 0.74805 0.44609 1.00000
  U3 U 0.25195 0.55391 0.06229 1.00000
  U4 U 0.74805 0.44609 0.93771 1.00000
  U5 U 0.06229 0.25195 0.55391 1.00000
  U6 U 0.55391 0.06229 0.25195 1.00000
  N1 N 0.31832 0.90766 0.05704 1.00000
  N2 N 0.09234 0.94296 0.68168 1.00000
  N3 N 0.60238 0.81964 0.47135 1.00000
  N4 N 0.94296 0.68168 0.09234 1.00000
  N5 N 0.47135 0.60238 0.81964 1.00000
  N6 N 0.18036 0.52865 0.39762 1.00000
  N7 N 0.81964 0.47135 0.60238 1.00000
  N8 N 0.52865 0.39762 0.18036 1.00000
  N9 N 0.05704 0.31832 0.90766 1.00000
  N10 N 0.39762 0.18036 0.52865 1.00000
  N11 N 0.90766 0.05704 0.31832 1.00000
  N12 N 0.68168 0.09234 0.94296 1.00000
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