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PuBi2Au

Alexandria ALEX

Alex-ID: agm005685495 · 空间群: I4/mmm (#139)

基础信息

化学式
PuBi2Au
Alex-ID
agm005685495
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
212.76
ų
晶胞参数 a
4.7546
Å
晶胞参数 b
4.7547
Å
晶胞参数 c
9.9939
Å
α 角
103.76
°
β 角
103.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuBi2Au
Pu
2.00 · 25.0%
Bi
4.00 · 50.0%
Au
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.3181
eV/atom
校正后总能量
-53.2872
eV
原始总能量
-53.2872
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
24.2491
总磁矩
10.6827
μB

其他信息

原型 ID

ABC2_52_spg139

分解产物

PuBi2Au

计算时间

2023-07-11 19:43:27.927941

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: agm005685495).

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 agm005685495
data_agm005685495
_cell_length_a     4.75462
_cell_length_b     4.75465
_cell_length_c     9.99385
_cell_angle_alpha  103.76140
_cell_angle_beta   103.76124
_cell_angle_gamma  90.00000
_cell_volume       212.75852
_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 0.13038 0.13038 0.26076 1.00000
  Pu2 Pu 0.86962 0.86962 0.73924 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.35128 0.35128 0.70256 1.00000
  Bi4 Bi 0.64872 0.64872 0.29744 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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