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Pu2Ge3Pd

Alexandria ALEX

Alex-ID: agm034804023 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Pu2Ge3Pd
Alex-ID
agm034804023
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
255.61
ų
晶胞参数 a
8.5619
Å
晶胞参数 b
8.4332
Å
晶胞参数 c
5.8785
Å
α 角
70.95
°
β 角
68.59
°
γ 角
40.46
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Ge3Pd
Pu
4.00 · 33.3%
Ge
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-0.4978
eV/atom
校正后总能量
-101.3914
eV
原始总能量
-101.3914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
47.2925
总磁矩
22.0083
μB

其他信息

原型 ID

AB2C3_132_spg69

分解产物

PuGe2Pd Pu3Ge5 PuGePd

计算时间

2025-04-15 05:59:49

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: agm034804023).

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 agm034804023
data_agm034804023
_cell_length_a     8.56191
_cell_length_b     8.43315
_cell_length_c     5.87852
_cell_angle_alpha  70.94564
_cell_angle_beta   68.59033
_cell_angle_gamma  40.46403
_cell_volume       255.61286
_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 0.25000 0.25000 0.25000 1.00000
  Pu2 Pu 0.25033 0.74967 0.74967 1.00000
  Pu3 Pu 0.75000 0.75000 0.75000 1.00000
  Pu4 Pu 0.74967 0.25033 0.25033 1.00000
  Ge1 Ge 0.83191 0.33425 0.66575 1.00000
  Ge2 Ge 0.66575 0.16809 0.83191 1.00000
  Ge3 Ge 0.16809 0.66575 0.33425 1.00000
  Ge4 Ge 0.33425 0.83191 0.16809 1.00000
  Ge5 Ge 0.16505 0.16505 0.83495 1.00000
  Ge6 Ge 0.83495 0.83495 0.16505 1.00000
  Pd1 Pd 0.66804 0.66804 0.33196 1.00000
  Pd2 Pd 0.33196 0.33196 0.66804 1.00000
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