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PuPd3Pb2

Alexandria ALEX

Alex-ID: agm017194917 · 空间群: P6_3/mmc (#194)

基础信息

化学式
PuPd3Pb2
Alex-ID
agm017194917
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
255.65
ų
晶胞参数 a
4.8271
Å
晶胞参数 b
4.8271
Å
晶胞参数 c
12.6690
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuPd3Pb2
Pu
2.00 · 16.7%
Pd
6.00 · 50.0%
Pb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
-0.3174
eV/atom
校正后总能量
-78.4628
eV
原始总能量
-78.4628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
33.7127
总磁矩
11.3047
μB

其他信息

原型 ID

AB2C3_4598_spg15

分解产物

PdPb2 PuPdPb PuPd3

计算时间

2025-04-14 05:20:26

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: agm017194917).

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 agm017194917
data_agm017194917
_cell_length_a     4.82708
_cell_length_b     4.82708
_cell_length_c     12.66903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.64870
_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 0.25000 1.00000
  Pu2 Pu 0.00000 0.00000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66667 0.33333 0.63664 1.00000
  Pd4 Pd 0.33333 0.66667 0.13664 1.00000
  Pd5 Pd 0.66667 0.33333 0.86336 1.00000
  Pd6 Pd 0.33333 0.66667 0.36336 1.00000
  Pb1 Pb 0.66667 0.33333 0.40655 1.00000
  Pb2 Pb 0.33333 0.66667 0.59345 1.00000
  Pb3 Pb 0.33333 0.66667 0.90655 1.00000
  Pb4 Pb 0.66667 0.33333 0.09345 1.00000
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