Pu(AgPd2)3

Alexandria ALEX

Alex-ID: agm006010765 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pu(AgPd2)3

Alex-ID

agm006010765

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

354.07

Å³

晶胞参数 a

2.8437

晶胞参数 b

5.6572

晶胞参数 c

22.5468

α 角

90.00

β 角

102.54

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu(AgPd2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2313

eV/atom

形成能

-0.0306

eV/atom

校正后总能量

-108.6965

原始总能量

-108.6965

电子结构

间接带隙

0.0000

直接带隙

0.0043

费米能级态密度

22.6719

总磁矩

10.5593

μB

其他信息

原型 ID

AB3C6_1213_spg71

分解产物

AgPd PuPd3

计算时间

2023-09-19 18:57:45

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: agm006010765).

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 agm006010765
data_agm006010765
_cell_length_a     2.84374
_cell_length_b     5.65724
_cell_length_c     22.54680
_cell_angle_alpha  90.00001
_cell_angle_beta   102.54047
_cell_angle_gamma  90.00000
_cell_volume       354.07317
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.58232 0.00018 0.80093 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.41768 0.99982 0.19907 1.00000
  Ag4 Ag 0.08232 0.49982 0.30093 1.00000
  Ag5 Ag 0.00000 0.00000 0.50000 1.00000
  Ag6 Ag 0.91768 0.50018 0.69907 1.00000
  Pd1 Pd 0.24732 0.75389 0.89601 1.00000
  Pd2 Pd 0.25283 0.74637 0.60400 1.00000
  Pd3 Pd 0.39661 0.49981 0.19244 1.00000
  Pd4 Pd 0.60339 0.50019 0.80756 1.00000
  Pd5 Pd 0.74717 0.25363 0.39600 1.00000
  Pd6 Pd 0.75268 0.24611 0.10399 1.00000
  Pd7 Pd 0.74732 0.74611 0.39601 1.00000
  Pd8 Pd 0.75283 0.75363 0.10400 1.00000
  Pd9 Pd 0.89661 0.00019 0.69244 1.00000
  Pd10 Pd 0.10339 0.99981 0.30756 1.00000
  Pd11 Pd 0.24717 0.24637 0.89600 1.00000
  Pd12 Pd 0.25268 0.25389 0.60399 1.00000

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