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Np8CuSi6

Alexandria ALEX

Alex-ID: agm072045671 · 空间群: P-1 (#2)

基础信息

化学式
Np8CuSi6
Alex-ID
agm072045671
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
265.67
ų
晶胞参数 a
5.5595
Å
晶胞参数 b
6.9578
Å
晶胞参数 c
7.5309
Å
α 角
71.42
°
β 角
77.33
°
γ 角
77.10
°

组成

元素组成(原子分数)
组成信息
化学式
Np8CuSi6
Np
8.00 · 53.3%
Cu
1.00 · 6.7%
Si
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2503
eV/atom
形成能
-0.0310
eV/atom
校正后总能量
-140.6888
eV
原始总能量
-140.6888
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
24.7585
总磁矩
0.8642
μB

其他信息

原型 ID

AB6C8_574_spg2

分解产物

NpCuSi Np2Si NpSi

计算时间

2024-10-11 18:19:56.159944

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: agm072045671).

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 agm072045671
data_agm072045671
_cell_length_a     5.55948
_cell_length_b     6.95780
_cell_length_c     7.53094
_cell_angle_alpha  71.41785
_cell_angle_beta   77.33131
_cell_angle_gamma  77.10222
_cell_volume       265.67231
_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 0.81214 0.21981 0.82854 1.00000
  Np2 Np 0.18786 0.78019 0.17146 1.00000
  Np3 Np 0.22272 0.12593 0.94614 1.00000
  Np4 Np 0.46837 0.44984 0.17065 1.00000
  Np5 Np 0.02796 0.66188 0.51567 1.00000
  Np6 Np 0.77728 0.87407 0.05386 1.00000
  Np7 Np 0.53163 0.55016 0.82935 1.00000
  Np8 Np 0.97204 0.33812 0.48433 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.81847 0.08751 0.30383 1.00000
  Si2 Si 0.66345 0.95657 0.67488 1.00000
  Si3 Si 0.44721 0.32687 0.57730 1.00000
  Si4 Si 0.18153 0.91249 0.69617 1.00000
  Si5 Si 0.33655 0.04343 0.32512 1.00000
  Si6 Si 0.55279 0.67313 0.42270 1.00000
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