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Np6Si2Au

Alexandria ALEX

Alex-ID: agm013497604 · 空间群: Cm (#8)

基础信息

化学式
Np6Si2Au
Alex-ID
agm013497604
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
176.77
ų
晶胞参数 a
8.1497
Å
晶胞参数 b
8.1497
Å
晶胞参数 c
8.3014
Å
α 角
69.34
°
β 角
69.34
°
γ 角
20.08
°

组成

元素组成(原子分数)
组成信息
化学式
Np6Si2Au
Np
6.00 · 66.7%
Si
2.00 · 22.2%
Au
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2790
eV/atom
形成能
0.0543
eV/atom
校正后总能量
-91.2791
eV
原始总能量
-91.2791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
19.5878
总磁矩
3.4581
μB

其他信息

原型 ID

AB2C6_300_spg189

分解产物

Np2Si Np NpAu2

计算时间

2024-06-01 19:58:36.298528

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: agm013497604).

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 agm013497604
data_agm013497604
_cell_length_a     8.14973
_cell_length_b     8.14973
_cell_length_c     8.30135
_cell_angle_alpha  69.34305
_cell_angle_beta   69.34305
_cell_angle_gamma  20.08442
_cell_volume       176.77152
_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 0.78995 0.78995 0.70853 1.00000
  Np2 Np 0.63610 0.63610 0.36567 1.00000
  Np3 Np 0.90484 0.90484 0.10386 1.00000
  Np4 Np 0.48039 0.48039 0.39765 1.00000
  Np5 Np 0.10009 0.10009 0.66985 1.00000
  Np6 Np 0.25358 0.25358 0.06566 1.00000
  Si1 Si 0.28769 0.28769 0.40524 1.00000
  Si2 Si 0.42985 0.42985 0.77932 1.00000
  Au1 Au 0.59330 0.59330 0.00528 1.00000
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