PuAlZn11

Alexandria ALEX

Alex-ID: agm005702686 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PuAlZn11

Alex-ID

agm005702686

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

209.02

Å³

晶胞参数 a

5.2915

晶胞参数 b

6.8183

晶胞参数 c

6.8272

α 角

81.29

β 角

67.20

γ 角

67.00

组成

元素组成（原子分数）

组成信息

化学式

PuAlZn11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0082

eV/atom

形成能

-0.1070

eV/atom

校正后总能量

-33.5293

原始总能量

-33.5293

电子结构

间接带隙

0.0000

直接带隙

0.0155

费米能级态密度

11.9011

总磁矩

5.6837

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Pu2Al2Zn15 PuZn11 Al3Zn4

计算时间

2023-06-29 14:16:06.958810

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: agm005702686).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005702686
data_agm005702686
_cell_length_a     5.29154
_cell_length_b     6.81825
_cell_length_c     6.82716
_cell_angle_alpha  81.28999
_cell_angle_beta   67.19874
_cell_angle_gamma  66.99821
_cell_volume       209.01516
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.28106 0.21503 0.21810 1.00000
  Zn2 Zn 0.71894 0.78497 0.78190 1.00000
  Zn3 Zn 0.50085 0.78497 0.21810 1.00000
  Zn4 Zn 0.49915 0.21503 0.78190 1.00000
  Zn5 Zn 0.35240 0.64723 0.64579 1.00000
  Zn6 Zn 0.64760 0.35277 0.35421 1.00000
  Zn7 Zn 0.00182 0.35277 0.64579 1.00000
  Zn8 Zn 0.99818 0.64723 0.35421 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000

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