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Y2NpN3

Alexandria ALEX

Alex-ID: agm005644263 · 空间群: C2/m (#12)

基础信息

化学式
Y2NpN3
Alex-ID
agm005644263
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
180.97
ų
晶胞参数 a
3.4129
Å
晶胞参数 b
6.8355
Å
晶胞参数 c
8.4945
Å
α 角
108.79
°
β 角
90.01
°
γ 角
104.45
°

组成

元素组成(原子分数)
组成信息
化学式
Y2NpN3
Y
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3858
eV/atom
形成能
-1.3062
eV/atom
校正后总能量
-115.1235
eV
原始总能量
-115.1235
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
11.2691
总磁矩
7.2742
μB

其他信息

原型 ID

AB2C3_65_spg12

分解产物

Y5NpN6 NpN

计算时间

2023-08-23 23:36:52.179906

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: agm005644263).

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 agm005644263
data_agm005644263
_cell_length_a     3.41294
_cell_length_b     6.83549
_cell_length_c     8.49455
_cell_angle_alpha  108.78624
_cell_angle_beta   90.00812
_cell_angle_gamma  104.45129
_cell_volume       180.97497
_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
  Y1 Y 0.16753 0.33525 0.33554 1.00000
  Y2 Y 0.83247 0.66475 0.66446 1.00000
  Y3 Y 0.33086 0.66153 0.16506 1.00000
  Y4 Y 0.66914 0.33847 0.83494 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  N1 N 0.97264 0.94537 0.19615 1.00000
  N2 N 0.02736 0.05463 0.80385 1.00000
  N3 N 0.68632 0.37265 0.13349 1.00000
  N4 N 0.31368 0.62735 0.86651 1.00000
  N5 N 0.36621 0.73248 0.47298 1.00000
  N6 N 0.63379 0.26752 0.52702 1.00000
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