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PuIrPd

Alexandria ALEX

Alex-ID: agm005697215 · 空间群: Imma (#74)

基础信息

化学式
PuIrPd
Alex-ID
agm005697215
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
110.86
ų
晶胞参数 a
5.4144
Å
晶胞参数 b
5.4049
Å
晶胞参数 c
5.4049
Å
α 角
58.98
°
β 角
59.94
°
γ 角
59.94
°

组成

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

能量与稳定性

凸包上方能量
0.0632
eV/atom
形成能
-0.5024
eV/atom
校正后总能量
-59.7861
eV
原始总能量
-59.7861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
18.7300
总磁矩
10.2920
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

PuIr2 PuPd2

计算时间

2023-06-18 05:09:26.483791

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: agm005697215).

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 agm005697215
data_agm005697215
_cell_length_a     5.41444
_cell_length_b     5.40493
_cell_length_c     5.40493
_cell_angle_alpha  58.97763
_cell_angle_beta   59.94177
_cell_angle_gamma  59.94177
_cell_volume       110.85935
_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 0.87909 0.37091 0.37091 1.00000
  Pu2 Pu 0.12091 0.62909 0.62909 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
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