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Np12Ni2Sn3

Alexandria ALEX

Alex-ID: agm007973201 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Np12Ni2Sn3
Alex-ID
agm007973201
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
377.46
ų
晶胞参数 a
7.9191
Å
晶胞参数 b
7.9191
Å
晶胞参数 c
7.9191
Å
α 角
113.36
°
β 角
113.36
°
γ 角
101.95
°

组成

元素组成（原子分数）
组成信息
化学式
Np12Ni2Sn3
Np
12.00 · 70.6%
Ni
2.00 · 11.8%
Sn
3.00 · 17.6%

能量与稳定性

凸包上方能量
0.3760
eV/atom
形成能
0.2846
eV/atom
校正后总能量
-174.0261
eV
原始总能量
-174.0261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
49.1744
总磁矩
41.4066
μB

其他信息

原型 ID

A2B3C12_89_spg139

分解产物

NpNi Np2Sn Np

计算时间

2024-06-24 11:40:06.884684

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: agm007973201).

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 agm007973201
data_agm007973201
_cell_length_a     7.91915
_cell_length_b     7.91915
_cell_length_c     7.91915
_cell_angle_alpha  113.35551
_cell_angle_beta   113.35551
_cell_angle_gamma  101.95421
_cell_volume       377.46356
_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 0.27100 0.72900 0.00000 1.00000
  Np2 Np 0.72900 0.27100 0.00000 1.00000
  Np3 Np 0.72900 0.72900 0.45800 1.00000
  Np4 Np 0.27100 0.27100 0.54200 1.00000
  Np5 Np 0.25046 0.96850 0.71804 1.00000
  Np6 Np 0.74954 0.03150 0.28196 1.00000
  Np7 Np 0.25046 0.53242 0.28196 1.00000
  Np8 Np 0.96850 0.25046 0.71804 1.00000
  Np9 Np 0.74954 0.46758 0.71804 1.00000
  Np10 Np 0.03150 0.74954 0.28196 1.00000
  Np11 Np 0.53242 0.25046 0.28196 1.00000
  Np12 Np 0.46758 0.74954 0.71804 1.00000
  Ni1 Ni 0.37700 0.37700 0.00000 1.00000
  Ni2 Ni 0.62300 0.62300 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
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