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Np2NiIr

Alexandria ALEX

Alex-ID: agm002296232 · 空间群: C2/m (#12)

基础信息

化学式
Np2NiIr
Alex-ID
agm002296232
元素数
3
位点数
4
空间群
C2/m (#12)
晶系
monoclinic
体积
70.68
ų
晶胞参数 a
5.0633
Å
晶胞参数 b
4.2773
Å
晶胞参数 c
5.1039
Å
α 角
65.99
°
β 角
45.29
°
γ 角
66.52
°

组成

元素组成(原子分数)
组成信息
化学式
Np2NiIr
Np
2.00 · 50.0%
Ni
1.00 · 25.0%
Ir
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2999
eV/atom
形成能
-0.0098
eV/atom
校正后总能量
-40.5655
eV
原始总能量
-40.5655
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
7.9450
总磁矩
5.9332
μB

其他信息

原型 ID

ABC2_2_spg119

分解产物

Np2NiIr

计算时间

2023-03-26 09:20:40.503079

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: agm002296232).

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 agm002296232
data_agm002296232
_cell_length_a     5.06335
_cell_length_b     4.27726
_cell_length_c     5.10387
_cell_angle_alpha  65.99041
_cell_angle_beta   45.29415
_cell_angle_gamma  66.51627
_cell_volume       70.68264
_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 0.50103 0.54103 0.51121 1.00000
  Np2 Np 0.99898 0.95909 0.98877 1.00000
  Ni1 Ni 0.75003 0.74989 0.75005 1.00000
  Ir1 Ir 0.24996 0.25000 0.24997 1.00000
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