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PuRe3Si2

Alexandria ALEX

Alex-ID: agm005807119 · 空间群: C2/m (#12)

基础信息

化学式
PuRe3Si2
Alex-ID
agm005807119
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
202.77
ų
晶胞参数 a
4.2004
Å
晶胞参数 b
7.5590
Å
晶胞参数 c
7.5758
Å
α 角
117.42
°
β 角
90.00
°
γ 角
106.13
°

组成

元素组成(原子分数)
组成信息
化学式
PuRe3Si2
Pu
2.00 · 16.7%
Re
6.00 · 50.0%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0972
eV/atom
形成能
-0.2530
eV/atom
校正后总能量
-128.0804
eV
原始总能量
-128.0804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
22.4120
总磁矩
-9.3045
μB

其他信息

原型 ID

AB2C3_897_spg12

分解产物

Pu2Re3Si4 Pu(Re2Si)2

计算时间

2023-08-24 23:52:36.777505

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: agm005807119).

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 agm005807119
data_agm005807119
_cell_length_a     4.20038
_cell_length_b     7.55899
_cell_length_c     7.57577
_cell_angle_alpha  117.42473
_cell_angle_beta   90.00000
_cell_angle_gamma  106.13136
_cell_volume       202.77415
_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 0.85545 0.71091 0.93429 1.00000
  Pu2 Pu 0.14455 0.28909 0.06571 1.00000
  Re1 Re 0.29827 0.59653 0.52957 1.00000
  Re2 Re 0.95262 0.90525 0.61565 1.00000
  Re3 Re 0.59015 0.18029 0.66807 1.00000
  Re4 Re 0.40985 0.81971 0.33193 1.00000
  Re5 Re 0.04738 0.09475 0.38435 1.00000
  Re6 Re 0.70173 0.40347 0.47043 1.00000
  Si1 Si 0.47907 0.95814 0.82800 1.00000
  Si2 Si 0.52093 0.04186 0.17200 1.00000
  Si3 Si 0.80432 0.60864 0.26813 1.00000
  Si4 Si 0.19568 0.39136 0.73187 1.00000
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