Np2Ni6Ge

Alexandria ALEX

Alex-ID: agm005751393 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Np2Ni6Ge

Alex-ID

agm005751393

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

130.50

Å³

晶胞参数 a

5.2034

晶胞参数 b

5.0907

晶胞参数 c

5.8621

α 角

79.61

β 角

90.00

γ 角

120.73

组成

元素组成（原子分数）

组成信息

化学式

Np2Ni6Ge

2.00 · 22.2%

6.00 · 66.7%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.0591

eV/atom

形成能

-0.1576

eV/atom

校正后总能量

-66.6204

原始总能量

-66.6204

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

19.4538

总磁矩

6.4828

μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

NpNi3 Np2Ni3Ge Ni3Ge

计算时间

2023-07-08 22:29:49.357993

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: agm005751393).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005751393
data_agm005751393
_cell_length_a     5.20338
_cell_length_b     5.09074
_cell_length_c     5.86213
_cell_angle_alpha  79.60690
_cell_angle_beta   90.00000
_cell_angle_gamma  120.73462
_cell_volume       130.49899
_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 0.64405 0.28810 0.15523 1.00000
  Np2 Np 0.35595 0.71190 0.84477 1.00000
  Ni1 Ni 0.87129 0.26132 0.66206 1.00000
  Ni2 Ni 0.87399 0.74799 0.67957 1.00000
  Ni3 Ni 0.39003 0.26132 0.66206 1.00000
  Ni4 Ni 0.12871 0.73868 0.33794 1.00000
  Ni5 Ni 0.12601 0.25201 0.32043 1.00000
  Ni6 Ni 0.60997 0.73868 0.33794 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000

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