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NpSiH2

Alexandria ALEX

Alex-ID: agm007399031 · 空间群: Cmcm (#63)

基础信息

化学式
NpSiH2
Alex-ID
agm007399031
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
87.00
ų
晶胞参数 a
3.9415
Å
晶胞参数 b
4.0631
Å
晶胞参数 c
5.7989
Å
α 角
69.52
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NpSiH2
Np
2.00 · 25.0%
Si
2.00 · 25.0%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0364
eV/atom
形成能
-0.2810
eV/atom
校正后总能量
-51.9346
eV
原始总能量
-51.9346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
12.6622
总磁矩
7.5105
μB

其他信息

原型 ID

ABC2_9518_spg12

分解产物

NpSi3 NpH3

计算时间

2024-02-08 06:48:34

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: agm007399031).

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 agm007399031
data_agm007399031
_cell_length_a     3.94147
_cell_length_b     4.06310
_cell_length_c     5.79891
_cell_angle_alpha  69.52319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.99898
_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 0.75000 0.65363 0.19248 1.00000
  Np2 Np 0.25000 0.34637 0.80752 1.00000
  Si1 Si 0.25000 0.06476 0.37001 1.00000
  Si2 Si 0.75000 0.93524 0.62999 1.00000
  H1 H 0.25000 0.75223 0.99623 1.00000
  H2 H 0.75000 0.24777 0.00377 1.00000
  H3 H 0.25000 0.54959 0.39814 1.00000
  H4 H 0.75000 0.45041 0.60186 1.00000
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