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Np(AlGe)2

Alexandria ALEX

Alex-ID: agm005877806 · 空间群: Cmcm (#63)

基础信息

化学式
Np(AlGe)2
Alex-ID
agm005877806
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
187.00
ų
晶胞参数 a
4.1095
Å
晶胞参数 b
4.0663
Å
晶胞参数 c
11.3775
Å
α 角
90.00
°
β 角
100.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np(AlGe)2
Np
2.00 · 20.0%
Al
4.00 · 40.0%
Ge
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0744
eV/atom
形成能
-0.1093
eV/atom
校正后总能量
-60.4259
eV
原始总能量
-60.4259
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
16.2245
总磁矩
7.5952
μB

其他信息

原型 ID

AB2C2_200_spg63

分解产物

NpAlGe2 Al

计算时间

2023-08-03 09:31:48.608616

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: agm005877806).

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 agm005877806
data_agm005877806
_cell_length_a     4.10951
_cell_length_b     4.06631
_cell_length_c     11.37751
_cell_angle_alpha  90.00000
_cell_angle_beta   100.40452
_cell_angle_gamma  90.00000
_cell_volume       186.99840
_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 0.35235 0.25000 0.70470 1.00000
  Np2 Np 0.64765 0.75000 0.29530 1.00000
  Al1 Al 0.04425 0.75000 0.08850 1.00000
  Al2 Al 0.45730 0.75000 0.91460 1.00000
  Al3 Al 0.95575 0.25000 0.91150 1.00000
  Al4 Al 0.54270 0.25000 0.08540 1.00000
  Ge1 Ge 0.75072 0.25000 0.50143 1.00000
  Ge2 Ge 0.24928 0.75000 0.49857 1.00000
  Ge3 Ge 0.86506 0.75000 0.73012 1.00000
  Ge4 Ge 0.13494 0.25000 0.26988 1.00000
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