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Pu(Cu3Ge2)2

Alexandria ALEX

Alex-ID: agm003661223 · 空间群: I-42m (#121)

基础信息

化学式
Pu(Cu3Ge2)2
Alex-ID
agm003661223
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
179.97
ų
晶胞参数 a
6.2926
Å
晶胞参数 b
6.2926
Å
晶胞参数 c
6.2926
Å
α 角
92.61
°
β 角
118.51
°
γ 角
118.51
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(Cu3Ge2)2
Pu
1.00 · 9.1%
Cu
6.00 · 54.5%
Ge
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1531
eV/atom
形成能
0.0180
eV/atom
校正后总能量
-57.5634
eV
原始总能量
-57.5634
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
11.2449
总磁矩
5.6903
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Pu(CuGe)2 Ge Cu

计算时间

2022-04-08 11:27:10.368999

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: agm003661223).

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 agm003661223
data_agm003661223
_cell_length_a     6.29263
_cell_length_b     6.29263
_cell_length_c     6.29263
_cell_angle_alpha  92.60747
_cell_angle_beta   118.50617
_cell_angle_gamma  118.50617
_cell_volume       179.96708
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.74845 0.44720 1.00000
  Cu2 Cu 0.00000 0.44720 0.74845 1.00000
  Cu3 Cu 0.69875 0.25155 0.25155 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30125 0.55280 0.55280 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.10831 0.54024 1.00000
  Ge2 Ge 0.56806 0.45976 0.45976 1.00000
  Ge3 Ge 0.00000 0.54024 0.10831 1.00000
  Ge4 Ge 0.43194 0.89169 0.89169 1.00000
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