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NpPaGe6

Alexandria ALEX

Alex-ID: agm090241807 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
NpPaGe6
Alex-ID
agm090241807
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
153.35
ų
晶胞参数 a
6.0000
Å
晶胞参数 b
6.0000
Å
晶胞参数 c
4.2596
Å
α 角
90.00
°
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
NpPaGe6
Np
1.00 · 12.5%
Pa
1.00 · 12.5%
Ge
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.3523
eV/atom
校正后总能量
-52.9624
eV
原始总能量
-52.9624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.9976
总磁矩
2.8715
μB

其他信息

原型 ID

ABC6_39_spg65

分解产物

Np3PaGe12 PaGe3

计算时间

2025-07-01 01:00:35

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: agm090241807).

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 agm090241807
data_agm090241807
_cell_length_a     5.99999
_cell_length_b     5.99999
_cell_length_c     4.25962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.34569
_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 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.75348 0.75348 0.00000 1.00000
  Ge2 Ge 0.24652 0.24652 0.00000 1.00000
  Ge3 Ge 0.75348 0.24652 0.00000 1.00000
  Ge4 Ge 0.24652 0.75348 0.00000 1.00000
  Ge5 Ge 0.00000 0.50000 0.50000 1.00000
  Ge6 Ge 0.50000 0.00000 0.50000 1.00000
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