导航

HEAS Data Platform · 材料科学计算数据库

PuUAl

Alexandria ALEX

Alex-ID: agm013403501 · 空间群: C2/m (#12)

基础信息

化学式
PuUAl
Alex-ID
agm013403501
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
360.44
ų
晶胞参数 a
2.8880
Å
晶胞参数 b
12.1724
Å
晶胞参数 c
10.4093
Å
α 角
95.88
°
β 角
82.02
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuUAl
Pu
6.00 · 33.3%
U
6.00 · 33.3%
Al
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1588
eV/atom
形成能
-0.0141
eV/atom
校正后总能量
-176.4484
eV
原始总能量
-176.4484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
36.8521
总磁矩
-7.6685
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

Pu U PuAl2

计算时间

2024-07-01 17:26:24.748828

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: agm013403501).

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 agm013403501
data_agm013403501
_cell_length_a     2.88801
_cell_length_b     12.17244
_cell_length_c     10.40933
_cell_angle_alpha  95.88022
_cell_angle_beta   82.02038
_cell_angle_gamma  89.99944
_cell_volume       360.44304
_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 0.87756 0.03065 0.74471 1.00000
  Pu2 Pu 0.12244 0.96935 0.25529 1.00000
  Pu3 Pu 0.82305 0.45201 0.85393 1.00000
  Pu4 Pu 0.17695 0.54799 0.14607 1.00000
  Pu5 Pu 0.89910 0.78413 0.70168 1.00000
  Pu6 Pu 0.10090 0.21587 0.29832 1.00000
  U1 U 0.50349 0.89414 0.49288 1.00000
  U2 U 0.49651 0.10586 0.50712 1.00000
  U3 U 0.43916 0.55041 0.62163 1.00000
  U4 U 0.56084 0.44959 0.37837 1.00000
  U5 U 0.66447 0.76405 0.17085 1.00000
  U6 U 0.33553 0.23595 0.82915 1.00000
  Al1 Al 0.27153 0.90070 0.95685 1.00000
  Al2 Al 0.72847 0.09930 0.04315 1.00000
  Al3 Al 0.29419 0.67484 0.91130 1.00000
  Al4 Al 0.70581 0.32516 0.08870 1.00000
  Al5 Al 0.04249 0.67405 0.41493 1.00000
  Al6 Al 0.95751 0.32595 0.58507 1.00000
获取直接链接