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PuCd11Pd

Alexandria ALEX

Alex-ID: agm005696643 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
PuCd11Pd
Alex-ID
agm005696643
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
289.43
ų
晶胞参数 a
5.6301
Å
晶胞参数 b
7.6602
Å
晶胞参数 c
7.7235
Å
α 角
82.47
°
β 角
68.62
°
γ 角
68.92
°

组成

元素组成（原子分数）
组成信息
化学式
PuCd11Pd
Pu
1.00 · 7.7%
Cd
11.00 · 84.6%
Pd
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0402
eV/atom
形成能
-0.0813
eV/atom
校正后总能量
-30.7414
eV
原始总能量
-30.7414
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
17.5450
总磁矩
6.0569
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

Pu(Cd10Pd)2 PuCd2

计算时间

2023-06-29 15:41:27.177681

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: agm005696643).

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 agm005696643
data_agm005696643
_cell_length_a     5.63011
_cell_length_b     7.66015
_cell_length_c     7.72347
_cell_angle_alpha  82.46886
_cell_angle_beta   68.62437
_cell_angle_gamma  68.92476
_cell_volume       289.43212
_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
  Cd1 Cd 0.29903 0.21333 0.20541 1.00000
  Cd2 Cd 0.70097 0.78667 0.79459 1.00000
  Cd3 Cd 0.49557 0.78667 0.20541 1.00000
  Cd4 Cd 0.50443 0.21333 0.79459 1.00000
  Cd5 Cd 0.35860 0.64270 0.66045 1.00000
  Cd6 Cd 0.64140 0.35730 0.33955 1.00000
  Cd7 Cd 0.98095 0.35730 0.66045 1.00000
  Cd8 Cd 0.01905 0.64270 0.33955 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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