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Pu2BeCuPd6

Alexandria ALEX

Alex-ID: agm004930004 · 空间群: R-3 (#148)

基础信息

化学式
Pu2BeCuPd6
Alex-ID
agm004930004
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
179.18
ų
晶胞参数 a
5.9675
Å
晶胞参数 b
6.7698
Å
晶胞参数 c
6.7371
Å
α 角
59.88
°
β 角
55.74
°
γ 角
89.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2BeCuPd6
Pu
2.00 · 20.0%
Be
1.00 · 10.0%
Cu
1.00 · 10.0%
Pd
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2168
eV/atom
形成能
-0.3032
eV/atom
校正后总能量
-70.7388
eV
原始总能量
-70.7388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
32.9435
总磁矩
10.4826
μB

其他信息

原型 ID

ABC2D6_462_spg148

分解产物

Pu2BePd6 Cu

计算时间

2022-07-21 13:24:52.872811

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: agm004930004).

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 agm004930004
data_agm004930004
_cell_length_a     5.96747
_cell_length_b     6.76977
_cell_length_c     6.73714
_cell_angle_alpha  59.87790
_cell_angle_beta   55.74085
_cell_angle_gamma  89.77901
_cell_volume       179.18160
_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 0.62212 0.20781 0.58393 1.00000
  Pu2 Pu 0.37789 0.79220 0.41606 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 1.00000 0.00000 1.00000
  Pd1 Pd 0.17973 0.17550 0.48189 1.00000
  Pd2 Pd 0.81928 0.66010 0.00376 1.00000
  Pd3 Pd 0.17931 0.66122 0.16253 1.00000
  Pd4 Pd 0.82068 0.33878 0.83747 1.00000
  Pd5 Pd 0.18071 0.33990 0.99625 1.00000
  Pd6 Pd 0.82027 0.82450 0.51812 1.00000
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