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PuCuSi3

Alexandria ALEX

Alex-ID: agm005806597 · 空间群: Cmmm (#65)

基础信息

化学式
PuCuSi3
Alex-ID
agm005806597
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
171.14
ų
晶胞参数 a
4.0415
Å
晶胞参数 b
4.0327
Å
晶胞参数 c
10.6928
Å
α 角
100.87
°
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
PuCuSi3
Pu
2.00 · 20.0%
Cu
2.00 · 20.0%
Si
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0492
eV/atom
形成能
-0.2854
eV/atom
校正后总能量
-72.3758
eV
原始总能量
-72.3758
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
20.0244
总磁矩
10.7256
μB

其他信息

原型 ID

ABC3_16_spg65

分解产物

PuSi2 Pu(CuSi)2 Si

计算时间

2023-07-05 19:19:21.302005

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: agm005806597).

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 agm005806597
data_agm005806597
_cell_length_a     4.04146
_cell_length_b     4.03265
_cell_length_c     10.69281
_cell_angle_alpha  100.86925
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.14312
_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 0.83237 0.66474 1.00000
  Pu2 Pu 0.50000 0.16763 0.33526 1.00000
  Cu1 Cu 0.00000 0.61136 0.22272 1.00000
  Cu2 Cu 0.00000 0.38864 0.77728 1.00000
  Si1 Si 0.00000 0.05572 0.11143 1.00000
  Si2 Si 0.00000 0.94428 0.88857 1.00000
  Si3 Si 0.00000 0.27919 0.55837 1.00000
  Si4 Si 0.00000 0.72081 0.44163 1.00000
  Si5 Si 0.50000 0.44434 0.88868 1.00000
  Si6 Si 0.50000 0.55566 0.11132 1.00000
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