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Pu2CuSi2Pd

Alexandria ALEX

Alex-ID: agm064674279 · 空间群: Pmc2_1 (#26)

基础信息

化学式
Pu2CuSi2Pd
Alex-ID
agm064674279
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
221.03
ų
晶胞参数 a
4.2741
Å
晶胞参数 b
7.2014
Å
晶胞参数 c
7.1812
Å
α 角
90.00
°
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
Pu2CuSi2Pd
Pu
4.00 · 33.3%
Cu
2.00 · 16.7%
Si
4.00 · 33.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.4786
eV/atom
校正后总能量
-103.4679
eV
原始总能量
-103.4679
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
35.7577
总磁矩
20.7792
μB

其他信息

原型 ID

ABC2D2_282_spg26

分解产物

PuCuSi PuSiPd

计算时间

2024-11-01 07:58:40.453054

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: agm064674279).

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 agm064674279
data_agm064674279
_cell_length_a     4.27411
_cell_length_b     7.20139
_cell_length_c     7.18119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.03343
_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 0.50480 0.06854 1.00000
  Pu2 Pu 0.50000 0.00480 0.93146 1.00000
  Pu3 Pu 0.00000 0.49492 0.42646 1.00000
  Pu4 Pu 0.00000 0.99492 0.57354 1.00000
  Cu1 Cu 0.00000 0.17057 0.16764 1.00000
  Cu2 Cu 0.00000 0.67057 0.83236 1.00000
  Si1 Si 0.50000 0.19037 0.33737 1.00000
  Si2 Si 0.50000 0.69037 0.66263 1.00000
  Si3 Si 0.00000 0.81311 0.14696 1.00000
  Si4 Si 0.00000 0.31311 0.85304 1.00000
  Pd1 Pd 0.50000 0.82624 0.33622 1.00000
  Pd2 Pd 0.50000 0.32624 0.66378 1.00000
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