Pu3(Ag2Hg)2

Alexandria ALEX

Alex-ID: agm005608904 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pu3(Ag2Hg)2

Alex-ID

agm005608904

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

201.04

Å³

晶胞参数 a

5.0659

晶胞参数 b

5.8958

晶胞参数 c

9.2810

α 角

122.55

β 角

90.00

γ 角

115.44

组成

元素组成（原子分数）

组成信息

化学式

Pu3(Ag2Hg)2

3.00 · 33.3%

4.00 · 44.4%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.0866

eV/atom

校正后总能量

-55.9017

原始总能量

-55.9017

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

23.8830

总磁矩

18.0014

μB

其他信息

原型 ID

A2B3C4_365_spg12

分解产物

Pu3(Ag2Hg)2

计算时间

2023-06-26 16:39:16.743130

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: agm005608904).

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 agm005608904
data_agm005608904
_cell_length_a     5.06594
_cell_length_b     5.89583
_cell_length_c     9.28099
_cell_angle_alpha  122.54774
_cell_angle_beta   90.00001
_cell_angle_gamma  115.44348
_cell_volume       201.04075
_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 0.66692 0.33384 0.66700 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.33308 0.66616 0.33300 1.00000
  Ag1 Ag 0.72679 0.45357 0.05669 1.00000
  Ag2 Ag 0.27321 0.54643 0.94331 1.00000
  Ag3 Ag 0.95013 0.90026 0.61362 1.00000
  Ag4 Ag 0.04987 0.09974 0.38638 1.00000
  Hg1 Hg 0.61130 0.22259 0.27761 1.00000
  Hg2 Hg 0.38870 0.77741 0.72239 1.00000

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