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Nd2U(SeN)2

Alexandria ALEX

Alex-ID: agm024303630 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd2U(SeN)2
Alex-ID
agm024303630
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
150.88
ų
晶胞参数 a
6.4787
Å
晶胞参数 b
6.4787
Å
晶胞参数 c
7.2825
Å
α 角
59.89
°
β 角
59.89
°
γ 角
35.50
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2U(SeN)2
Nd
2.00 · 28.6%
U
1.00 · 14.3%
Se
2.00 · 28.6%
N
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-1.7492
eV/atom
校正后总能量
-55.9638
eV
原始总能量
-55.9638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
2.6585
总磁矩
1.8754
μB

其他信息

原型 ID

AB2C2D2_142_spg12

分解产物

U4N7 Nd5Se6 Nd2UN3 Nd2UN4

计算时间

2024-11-10 12:11:49.807197

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: agm024303630).

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 agm024303630
data_agm024303630
_cell_length_a     6.47866
_cell_length_b     6.47866
_cell_length_c     7.28248
_cell_angle_alpha  59.88670
_cell_angle_beta   59.88670
_cell_angle_gamma  35.50075
_cell_volume       150.87891
_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
  Nd1 Nd 0.80599 0.80599 0.24441 1.00000
  Nd2 Nd 0.19401 0.19401 0.75559 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.42787 0.42787 0.84311 1.00000
  Se2 Se 0.57213 0.57213 0.15689 1.00000
  N1 N 0.81666 0.81666 0.56923 1.00000
  N2 N 0.18334 0.18334 0.43077 1.00000
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