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Np2Co2Ge5Ru

Alexandria ALEX

Alex-ID: agm045843700 · 空间群: C2/c (#15)

基础信息

化学式
Np2Co2Ge5Ru
Alex-ID
agm045843700
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
335.42
ų
晶胞参数 a
5.8089
Å
晶胞参数 b
8.1791
Å
晶胞参数 c
8.1797
Å
α 角
93.64
°
β 角
110.09
°
γ 角
110.10
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Co2Ge5Ru
Np
4.00 · 20.0%
Co
4.00 · 20.0%
Ge
10.00 · 50.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.3027
eV/atom
校正后总能量
-151.0382
eV
原始总能量
-151.0382
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
45.6907
总磁矩
15.3632
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Np2Co3Ge5 Np3Co2Ge7 Np4Ge6Ru7 Ge3Ru2

计算时间

2024-12-26 12:03:29

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: agm045843700).

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 agm045843700
data_agm045843700
_cell_length_a     5.80893
_cell_length_b     8.17912
_cell_length_c     8.17973
_cell_angle_alpha  93.64130
_cell_angle_beta   110.09190
_cell_angle_gamma  110.09755
_cell_volume       335.41842
_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 0.23491 0.87268 0.59285 1.00000
  Np2 Np 0.26489 0.40712 0.12730 1.00000
  Np3 Np 0.76509 0.12732 0.40715 1.00000
  Np4 Np 0.73511 0.59288 0.87270 1.00000
  Co1 Co 0.38050 0.26843 0.55133 1.00000
  Co2 Co 0.11929 0.44862 0.73152 1.00000
  Co3 Co 0.61950 0.73157 0.44867 1.00000
  Co4 Co 0.88071 0.55138 0.26848 1.00000
  Ge1 Ge 0.18021 0.08434 0.27342 1.00000
  Ge2 Ge 0.31990 0.72655 0.91559 1.00000
  Ge3 Ge 0.81979 0.91566 0.72658 1.00000
  Ge4 Ge 0.68010 0.27345 0.08441 1.00000
  Ge5 Ge 0.25007 0.51136 0.48870 1.00000
  Ge6 Ge 0.74993 0.48864 0.51130 1.00000
  Ge7 Ge 0.25009 0.21288 0.78729 1.00000
  Ge8 Ge 0.74991 0.78712 0.21271 1.00000
  Ge9 Ge 0.25009 0.77347 0.22658 1.00000
  Ge10 Ge 0.74991 0.22653 0.77342 1.00000
  Ru1 Ru 0.24995 0.00042 0.99946 1.00000
  Ru2 Ru 0.75005 0.99958 0.00054 1.00000
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