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Np2Co2Si5Ni

Alexandria ALEX

Alex-ID: agm041887652 · 空间群: Ibam (#72)

基础信息

化学式
Np2Co2Si5Ni
Alex-ID
agm041887652
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
298.13
ų
晶胞参数 a
7.8576
Å
晶胞参数 b
7.8576
Å
晶胞参数 c
5.5786
Å
α 角
69.20
°
β 角
69.20
°
γ 角
89.66
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Co2Si5Ni
Np
4.00 · 20.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%
Ni
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0011
eV/atom
形成能
-0.5060
eV/atom
校正后总能量
-156.1761
eV
原始总能量
-156.1761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
36.1872
总磁矩
13.6260
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Np2CoSi5Ni2 Np2Co3Si5

计算时间

2024-10-02 06:26:30.632208

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: agm041887652).

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 agm041887652
data_agm041887652
_cell_length_a     7.85760
_cell_length_b     7.85760
_cell_length_c     5.57863
_cell_angle_alpha  69.19735
_cell_angle_beta   69.19735
_cell_angle_gamma  89.65846
_cell_volume       298.13091
_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 0.12980 0.40050 0.23478 1.00000
  Np2 Np 0.59950 0.87020 0.26522 1.00000
  Np3 Np 0.87020 0.59950 0.76522 1.00000
  Np4 Np 0.40050 0.12980 0.73478 1.00000
  Co1 Co 0.75074 0.47696 0.38601 1.00000
  Co2 Co 0.52304 0.24926 0.11399 1.00000
  Co3 Co 0.24926 0.52304 0.61399 1.00000
  Co4 Co 0.47696 0.75074 0.88601 1.00000
  Si1 Si 0.94811 0.74161 0.15508 1.00000
  Si2 Si 0.25839 0.05189 0.34492 1.00000
  Si3 Si 0.05189 0.25839 0.84492 1.00000
  Si4 Si 0.74161 0.94811 0.65508 1.00000
  Si5 Si 0.49993 0.50007 0.25000 1.00000
  Si6 Si 0.50007 0.49993 0.75000 1.00000
  Si7 Si 0.76814 0.23186 0.25000 1.00000
  Si8 Si 0.23186 0.76814 0.75000 1.00000
  Si9 Si 0.23188 0.76812 0.25000 1.00000
  Si10 Si 0.76812 0.23188 0.75000 1.00000
  Ni1 Ni 0.00008 0.99992 0.25000 1.00000
  Ni2 Ni 0.99992 0.00008 0.75000 1.00000
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