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PuGePd

Alexandria ALEX

Alex-ID: agm075787345 · 空间群: Imm2 (#44)

基础信息

化学式
PuGePd
Alex-ID
agm075787345
元素数
3
位点数
6
空间群
Imm2 (#44)
晶系
orthorhombic
体积
120.54
ų
晶胞参数 a
5.6691
Å
晶胞参数 b
5.6691
Å
晶胞参数 c
5.6691
Å
α 角
133.81
°
β 角
102.89
°
γ 角
94.86
°

组成

元素组成(原子分数)
组成信息
化学式
PuGePd
Pu
2.00 · 33.3%
Ge
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6410
eV/atom
校正后总能量
-52.1304
eV
原始总能量
-52.1304
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
21.4115
总磁矩
10.5794
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

PuGePd

计算时间

2025-01-09 14:07:28

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: agm075787345).

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 agm075787345
data_agm075787345
_cell_length_a     5.66909
_cell_length_b     5.66909
_cell_length_c     5.66909
_cell_angle_alpha  133.80744
_cell_angle_beta   102.89131
_cell_angle_gamma  94.85652
_cell_volume       120.54168
_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 0.04729 0.54729 0.50000 1.00000
  Pu2 Pu 0.45755 0.45755 0.00000 1.00000
  Ge1 Ge 0.64534 0.83852 0.80682 1.00000
  Ge2 Ge 0.03170 0.83852 0.19318 1.00000
  Pd1 Pd 0.87890 0.16828 0.71062 1.00000
  Pd2 Pd 0.45766 0.16828 0.28938 1.00000
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