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Pu2Al3CuAu4

Alexandria ALEX

Alex-ID: agm004529232 · 空间群: P-4m2 (#115)

基础信息

化学式
Pu2Al3CuAu4
Alex-ID
agm004529232
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
201.86
ų
晶胞参数 a
4.3328
Å
晶胞参数 b
4.3328
Å
晶胞参数 c
10.7526
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Al3CuAu4
Pu
2.00 · 20.0%
Al
3.00 · 30.0%
Cu
1.00 · 10.0%
Au
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0491
eV/atom
形成能
-0.4020
eV/atom
校正后总能量
-61.1900
eV
原始总能量
-61.1900
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
28.6780
总磁矩
11.3223
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

AlCu3 PuAu2 Pu(AlAu)2

计算时间

2022-06-21 01:10:55.450502

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: agm004529232).

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 agm004529232
data_agm004529232
_cell_length_a     4.33283
_cell_length_b     4.33283
_cell_length_c     10.75262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.86363
_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 0.50000 0.00000 0.25614 1.00000
  Pu2 Pu 0.00000 0.50000 0.74386 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.86804 1.00000
  Al3 Al 0.00000 0.50000 0.13196 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.63564 1.00000
  Au4 Au 0.00000 0.50000 0.36436 1.00000
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