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PuCdCl6

Alexandria ALEX

Alex-ID: agm003765249 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
PuCdCl6
Alex-ID
agm003765249
元素数
3
位点数
8
空间群
R-3 (#148)
晶系
trigonal
体积
229.78
ų
晶胞参数 a
6.6132
Å
晶胞参数 b
6.6133
Å
晶胞参数 c
7.1686
Å
α 角
62.52
°
β 角
62.53
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
PuCdCl6
Pu
1.00 · 12.5%
Cd
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0255
eV/atom
形成能
-1.8515
eV/atom
校正后总能量
-37.5904
eV
原始总能量
-37.5904
eV

电子结构

间接带隙
0.2316
eV
直接带隙
0.2692
eV
费米能级态密度
7.1149
总磁矩
4.0000
μB

其他信息

原型 ID

ABC6_206_spg148

分解产物

PuCdCl6

计算时间

2022-04-19 23:32:20.296787

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: agm003765249).

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 agm003765249
data_agm003765249
_cell_length_a     6.61322
_cell_length_b     6.61327
_cell_length_c     7.16862
_cell_angle_alpha  62.52268
_cell_angle_beta   62.52846
_cell_angle_gamma  59.99952
_cell_volume       229.77984
_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 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.09305 0.39968 0.75104 1.00000
  Cl2 Cl 0.75618 0.09307 0.75112 1.00000
  Cl3 Cl 0.60042 0.24372 0.24895 1.00000
  Cl4 Cl 0.24382 0.90693 0.24888 1.00000
  Cl5 Cl 0.90695 0.60032 0.24896 1.00000
  Cl6 Cl 0.39958 0.75628 0.75105 1.00000
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