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Np6Ga2Fe

Alexandria ALEX

Alex-ID: agm002274166 · 空间群: P-62m (#189)

基础信息

化学式
Np6Ga2Fe
Alex-ID
agm002274166
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
170.67
ų
晶胞参数 a
2.9196
Å
晶胞参数 b
8.2160
Å
晶胞参数 c
8.2160
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np6Ga2Fe
Np
6.00 · 66.7%
Fe
1.00 · 11.1%
Ga
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3050
eV/atom
形成能
0.2177
eV/atom
校正后总能量
-90.2066
eV
原始总能量
-90.2066
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
19.8710
总磁矩
15.6435
μB

其他信息

原型 ID

AB2C6_95_spg189

分解产物

NpGa2Fe Np

计算时间

2018-12-29 23:12:05

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: agm002274166).

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 agm002274166
data_agm002274166
_cell_length_a     2.91957
_cell_length_b     8.21597
_cell_length_c     8.21597
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.67375
_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 0.72969 0.72969 1.00000
  Np2 Np 0.00000 0.27031 0.00000 1.00000
  Np3 Np 0.00000 1.00000 0.27031 1.00000
  Np4 Np 0.50000 0.00000 0.61466 1.00000
  Np5 Np 0.50000 0.61466 1.00000 1.00000
  Np6 Np 0.50000 0.38534 0.38534 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.66667 0.33333 1.00000
  Ga2 Ga 0.00000 0.33333 0.66667 1.00000
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