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Np2ReSi6

Alexandria ALEX

Alex-ID: agm005809583 · 空间群: Fm-3m (#225)

基础信息

化学式
Np2ReSi6
Alex-ID
agm005809583
元素数
3
位点数
9
空间群
Fm-3m (#225)
晶系
cubic
体积
147.78
ų
晶胞参数 a
5.9344
Å
晶胞参数 b
5.9344
Å
晶胞参数 c
5.9353
Å
α 角
59.99
°
β 角
59.99
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Np2ReSi6
Np
2.00 · 22.2%
Re
1.00 · 11.1%
Si
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-0.2628
eV/atom
校正后总能量
-73.2332
eV
原始总能量
-73.2332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
19.3019
总磁矩
7.2513
μB

其他信息

原型 ID

AB2C6_2_spg225

分解产物

NpSi3 Re4Si7 NpSi

计算时间

2023-07-12 22:32:04.030534

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: agm005809583).

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 agm005809583
data_agm005809583
_cell_length_a     5.93437
_cell_length_b     5.93437
_cell_length_c     5.93526
_cell_angle_alpha  59.98576
_cell_angle_beta   59.98576
_cell_angle_gamma  60.00842
_cell_volume       147.77754
_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 0.24998 0.24998 0.24975 1.00000
  Np2 Np 0.75002 0.75002 0.75025 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.21257 0.21257 0.78667 1.00000
  Si2 Si 0.21287 0.78736 0.21256 1.00000
  Si3 Si 0.78713 0.21264 0.78744 1.00000
  Si4 Si 0.78736 0.21287 0.21256 1.00000
  Si5 Si 0.21264 0.78713 0.78744 1.00000
  Si6 Si 0.78743 0.78743 0.21333 1.00000
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