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PuPaAu

Alexandria ALEX

Alex-ID: agm005647619 · 空间群: C2/m (#12)

基础信息

化学式
PuPaAu
Alex-ID
agm005647619
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
132.98
ų
晶胞参数 a
7.1391
Å
晶胞参数 b
4.0217
Å
晶胞参数 c
6.8500
Å
α 角
89.96
°
β 角
47.09
°
γ 角
106.33
°

组成

元素组成(原子分数)
组成信息
化学式
PuPaAu
Pu
2.00 · 33.3%
Pa
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-0.1760
eV/atom
校正后总能量
-55.2722
eV
原始总能量
-55.2722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
10.2976
总磁矩
10.7378
μB

其他信息

原型 ID

ABC_9190_spg69

分解产物

Pa3Au Pu PuAu

计算时间

2023-06-17 00:30:31.167624

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: agm005647619).

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 agm005647619
data_agm005647619
_cell_length_a     7.13913
_cell_length_b     4.02168
_cell_length_c     6.85000
_cell_angle_alpha  89.96178
_cell_angle_beta   47.09348
_cell_angle_gamma  106.33463
_cell_volume       132.97583
_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 0.07565 0.95318 0.26190 1.00000
  Pu2 Pu 0.68867 0.26035 0.73073 1.00000
  Pa1 Pa 0.37326 0.60267 0.25240 1.00000
  Pa2 Pa 0.39105 0.61084 0.74022 1.00000
  Au1 Au 0.02769 0.92947 0.76471 1.00000
  Au2 Au 0.73661 0.28406 0.22794 1.00000
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