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Pu2Pd4Au5

Alexandria ALEX

Alex-ID: agm005662996 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pu2Pd4Au5
Alex-ID
agm005662996
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
217.73
ų
晶胞参数 a
5.4831
Å
晶胞参数 b
6.8905
Å
晶胞参数 c
6.8908
Å
α 角
75.33
°
β 角
66.56
°
γ 角
66.55
°

组成

元素组成（原子分数）
组成信息
化学式
Pu2Pd4Au5
Pu
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0930
eV/atom
形成能
-0.3083
eV/atom
校正后总能量
-69.2136
eV
原始总能量
-69.2136
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
32.9837
总磁矩
10.6809
μB

其他信息

原型 ID

A2B4C5_152_spg71

分解产物

PuPd6Au5 Pu2Pd3Au4 PuPdAu4

计算时间

2023-06-22 09:16:38.313551

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: agm005662996).

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 agm005662996
data_agm005662996
_cell_length_a     5.48309
_cell_length_b     6.89046
_cell_length_c     6.89077
_cell_angle_alpha  75.33009
_cell_angle_beta   66.55569
_cell_angle_gamma  66.55458
_cell_volume       217.73051
_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 0.28328 0.71676 0.71667 1.00000
  Pu2 Pu 0.71672 0.28324 0.28333 1.00000
  Pd1 Pd 0.24538 0.08436 0.42489 1.00000
  Pd2 Pd 0.75462 0.91564 0.57511 1.00000
  Pd3 Pd 0.75474 0.57487 0.91564 1.00000
  Pd4 Pd 0.24526 0.42513 0.08436 1.00000
  Au1 Au 0.24953 0.19323 0.80689 1.00000
  Au2 Au 0.75047 0.80677 0.19311 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.75035 0.19323 0.80689 1.00000
  Au5 Au 0.24965 0.80677 0.19311 1.00000
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