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PuCu2Si

Alexandria ALEX

Alex-ID: agm005751978 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PuCu2Si
Alex-ID
agm005751978
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
272.55
ų
晶胞参数 a
4.1574
Å
晶胞参数 b
7.9709
Å
晶胞参数 c
8.5194
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.12
°

组成

元素组成（原子分数）
组成信息
化学式
PuCu2Si
Pu
4.00 · 25.0%
Cu
8.00 · 50.0%
Si
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0791
eV/atom
形成能
-0.1799
eV/atom
校正后总能量
-115.1785
eV
原始总能量
-115.1785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
45.7406
总磁矩
21.2590
μB

其他信息

原型 ID

ABC2_7722_spg63

分解产物

Pu2Cu3Si Pu(CuSi)2 Cu

计算时间

2023-07-13 13:11:49.240897

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: agm005751978).

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 agm005751978
data_agm005751978
_cell_length_a     4.15738
_cell_length_b     7.97090
_cell_length_c     8.51938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.11663
_cell_volume       272.54681
_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 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.69834 0.39668 0.25000 1.00000
  Pu4 Pu 0.30166 0.60332 0.75000 1.00000
  Cu1 Cu 0.10292 0.20584 0.75000 1.00000
  Cu2 Cu 0.05778 0.11555 0.25000 1.00000
  Cu3 Cu 0.89708 0.79416 0.25000 1.00000
  Cu4 Cu 0.94222 0.88445 0.75000 1.00000
  Cu5 Cu 0.31042 0.62083 0.39850 1.00000
  Cu6 Cu 0.68958 0.37917 0.60150 1.00000
  Cu7 Cu 0.68958 0.37917 0.89850 1.00000
  Cu8 Cu 0.31042 0.62083 0.10150 1.00000
  Si1 Si 0.85234 0.70469 0.51738 1.00000
  Si2 Si 0.14766 0.29531 0.01738 1.00000
  Si3 Si 0.85234 0.70469 0.98262 1.00000
  Si4 Si 0.14766 0.29531 0.48262 1.00000
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