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Y2NpSiN5

Alexandria ALEX

Alex-ID: agm005151771 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Y2NpSiN5
Alex-ID
agm005151771
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
241.47
ų
晶胞参数 a
3.3470
Å
晶胞参数 b
6.9048
Å
晶胞参数 c
10.7696
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.03
°

组成

元素组成(原子分数)
组成信息
化学式
Y2NpSiN5
Y
4.00 · 22.2%
Np
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1956
eV/atom
形成能
-1.4029
eV/atom
校正后总能量
-167.3576
eV
原始总能量
-167.3576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
8.9046
总磁矩
3.9250
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Y3Si6N11 Np2N3 Y2NpN4 YN

计算时间

2023-01-16 23:23:17.065346

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: agm005151771).

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 agm005151771
data_agm005151771
_cell_length_a     3.34700
_cell_length_b     6.90481
_cell_length_c     10.76961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.02632
_cell_volume       241.46923
_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 0.86044 0.72088 0.84254 1.00000
  Y2 Y 0.09049 0.18099 0.65714 1.00000
  Y3 Y 0.13956 0.27912 0.34254 1.00000
  Y4 Y 0.90951 0.81901 0.15714 1.00000
  Np1 Np 0.80125 0.60249 0.54928 1.00000
  Np2 Np 0.19875 0.39751 0.04928 1.00000
  Si1 Si 0.54988 0.09977 0.91369 1.00000
  Si2 Si 0.45012 0.90023 0.41369 1.00000
  N1 N 0.35141 0.70283 0.00928 1.00000
  N2 N 0.68195 0.36390 0.91338 1.00000
  N3 N 0.49388 0.98776 0.77104 1.00000
  N4 N 0.27798 0.55595 0.68085 1.00000
  N5 N 0.97286 0.94571 0.48677 1.00000
  N6 N 0.64859 0.29717 0.50928 1.00000
  N7 N 0.31805 0.63610 0.41338 1.00000
  N8 N 0.50612 0.01224 0.27104 1.00000
  N9 N 0.72202 0.44405 0.18085 1.00000
  N10 N 0.02714 0.05429 0.98677 1.00000
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