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PrPu4Au5

Alexandria ALEX

Alex-ID: agm064243773 · 空间群: P4/m (#83)

基础信息

化学式
PrPu4Au5
Alex-ID
agm064243773
元素数
3
位点数
10
空间群
P4/m (#83)
晶系
tetragonal
体积
243.31
ų
晶胞参数 a
3.3418
Å
晶胞参数 b
8.5267
Å
晶胞参数 c
8.5389
Å
α 角
89.89
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
PrPu4Au5
Pr
1.00 · 10.0%
Pu
4.00 · 40.0%
Au
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-0.4540
eV/atom
校正后总能量
-83.0384
eV
原始总能量
-83.0384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
37.3841
总磁矩
23.6118
μB

其他信息

原型 ID

AB4C5_319_spg12

分解产物

PuAu PrAu

计算时间

2024-09-13 13:05:41.798284

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: agm064243773).

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 agm064243773
data_agm064243773
_cell_length_a     3.34177
_cell_length_b     8.52665
_cell_length_c     8.53895
_cell_angle_alpha  89.88618
_cell_angle_beta   90.00087
_cell_angle_gamma  89.99190
_cell_volume       243.30918
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00006 0.40297 0.79864 1.00000
  Pu2 Pu 0.00009 0.79897 0.59758 1.00000
  Pu3 Pu 0.99991 0.20103 0.40242 1.00000
  Pu4 Pu 0.99994 0.59703 0.20136 1.00000
  Au1 Au 0.49989 0.30100 0.10048 1.00000
  Au2 Au 0.50011 0.69900 0.89952 1.00000
  Au3 Au 0.50000 0.10119 0.69903 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.50000 0.89881 0.30097 1.00000
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