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Pu5(TlCd)3

Alexandria ALEX

Alex-ID: agm005682089 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Pu5(TlCd)3
Alex-ID
agm005682089
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
309.51
ų
晶胞参数 a
3.1806
Å
晶胞参数 b
10.6003
Å
晶胞参数 c
10.6003
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu5(TlCd)3
Pu
5.00 · 45.5%
Tl
3.00 · 27.3%
Cd
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.3425
eV/atom
形成能
0.2784
eV/atom
校正后总能量
-78.4671
eV
原始总能量
-78.4671
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
39.6133
总磁矩
31.3944
μB

其他信息

原型 ID

A3B3C5_64_spg189

分解产物

PuTl Pu PuCd2

计算时间

2023-06-22 23:31:23.093754

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: agm005682089).

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 agm005682089
data_agm005682089
_cell_length_a     3.18064
_cell_length_b     10.60028
_cell_length_c     10.60028
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.51351
_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 0.66667 0.33333 1.00000
  Pu2 Pu 0.50000 0.33333 0.66667 1.00000
  Pu3 Pu 0.50000 0.34722 0.00000 1.00000
  Pu4 Pu 0.50000 0.65278 0.65278 1.00000
  Pu5 Pu 0.50000 0.00000 0.34722 1.00000
  Tl1 Tl 0.00000 0.60775 1.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.60775 1.00000
  Tl3 Tl 0.00000 0.39225 0.39225 1.00000
  Cd1 Cd 0.50000 0.84439 1.00000 1.00000
  Cd2 Cd 0.50000 0.15561 0.15561 1.00000
  Cd3 Cd 0.50000 0.00000 0.84439 1.00000
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