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NpGeAu11

Alexandria ALEX

Alex-ID: agm005693350 · 空间群: C2/m (#12)

基础信息

化学式
NpGeAu11
Alex-ID
agm005693350
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
254.96
ų
晶胞参数 a
5.4981
Å
晶胞参数 b
7.1214
Å
晶胞参数 c
7.3634
Å
α 角
83.52
°
β 角
68.08
°
γ 角
72.41
°

组成

元素组成(原子分数)
组成信息
化学式
NpGeAu11
Np
1.00 · 7.7%
Ge
1.00 · 7.7%
Au
11.00 · 84.6%

能量与稳定性

凸包上方能量
0.0586
eV/atom
形成能
-0.0042
eV/atom
校正后总能量
-53.6633
eV
原始总能量
-53.6633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
11.6350
总磁矩
4.3812
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

NpGe3 NpAu4 Au

计算时间

2023-06-29 16:16:14.404102

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: agm005693350).

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 agm005693350
data_agm005693350
_cell_length_a     5.49813
_cell_length_b     7.12143
_cell_length_c     7.36344
_cell_angle_alpha  83.52267
_cell_angle_beta   68.07824
_cell_angle_gamma  72.41234
_cell_volume       254.96339
_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 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.32139 0.21473 0.20819 1.00000
  Au2 Au 0.67861 0.78527 0.79181 1.00000
  Au3 Au 0.47043 0.78527 0.20819 1.00000
  Au4 Au 0.52957 0.21473 0.79181 1.00000
  Au5 Au 0.31356 0.65214 0.64609 1.00000
  Au6 Au 0.68644 0.34786 0.35391 1.00000
  Au7 Au 0.04035 0.34786 0.64609 1.00000
  Au8 Au 0.95965 0.65214 0.35391 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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