导航

HEAS Data Platform · 材料科学计算数据库

NpSiNi11

Alexandria ALEX

Alex-ID: agm005694022 · 空间群: C2/m (#12)

基础信息

化学式
NpSiNi11
Alex-ID
agm005694022
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
156.10
ų
晶胞参数 a
4.6750
Å
晶胞参数 b
6.1867
Å
晶胞参数 c
6.2195
Å
α 角
82.42
°
β 角
67.92
°
γ 角
69.46
°

组成

元素组成(原子分数)
组成信息
化学式
NpSiNi11
Np
1.00 · 7.7%
Si
1.00 · 7.7%
Ni
11.00 · 84.6%

能量与稳定性

凸包上方能量
0.0196
eV/atom
形成能
-0.1774
eV/atom
校正后总能量
-84.2926
eV
原始总能量
-84.2926
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
24.5889
总磁矩
-0.5897
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

Np(SiNi5)2 NpNi5 Ni

计算时间

2023-06-29 16:01:55.103272

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: agm005694022).

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 agm005694022
data_agm005694022
_cell_length_a     4.67503
_cell_length_b     6.18672
_cell_length_c     6.21951
_cell_angle_alpha  82.42184
_cell_angle_beta   67.92404
_cell_angle_gamma  69.45797
_cell_volume       156.09962
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.28886 0.22143 0.21773 1.00000
  Ni2 Ni 0.71114 0.77857 0.78227 1.00000
  Ni3 Ni 0.49340 0.77857 0.21773 1.00000
  Ni4 Ni 0.50660 0.22143 0.78227 1.00000
  Ni5 Ni 0.34408 0.64789 0.64883 1.00000
  Ni6 Ni 0.65592 0.35211 0.35117 1.00000
  Ni7 Ni 0.00709 0.35211 0.64883 1.00000
  Ni8 Ni 0.99291 0.64789 0.35117 1.00000
  Ni9 Ni 0.00000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ni11 Ni 0.00000 0.00000 0.50000 1.00000
获取直接链接