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Cu2SiPd6

Alexandria ALEX

Alex-ID: agm003487828 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式
Cu2SiPd6
Alex-ID
agm003487828
元素数
3
位点数
18
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
257.09
ų
晶胞参数 a
4.1271
Å
晶胞参数 b
7.8923
Å
晶胞参数 c
7.8931
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
Cu2SiPd6
Cu
4.00 · 22.2%
Si
2.00 · 11.1%
Pd
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3111
eV/atom
校正后总能量
-95.3998
eV
原始总能量
-95.3998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
6.2284
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_659_spg136

分解产物

Cu2SiPd6

计算时间

2022-04-24 19:16:38.512700

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: agm003487828).

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 agm003487828
data_agm003487828
_cell_length_a     4.12708
_cell_length_b     7.89227
_cell_length_c     7.89312
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00391
_cell_angle_gamma  90.00000
_cell_volume       257.09489
_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
  Cu1 Cu 0.99999 0.29935 0.79906 1.00000
  Cu2 Cu 0.50001 0.79935 0.70094 1.00000
  Cu3 Cu 0.49999 0.20065 0.29906 1.00000
  Cu4 Cu 0.00001 0.70065 0.20094 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.99995 0.02719 0.18299 1.00000
  Pd2 Pd 0.99999 0.68301 0.52742 1.00000
  Pd3 Pd 0.99997 0.62560 0.87455 1.00000
  Pd4 Pd 0.50003 0.12560 0.62544 1.00000
  Pd5 Pd 0.50001 0.18301 0.97258 1.00000
  Pd6 Pd 0.50005 0.52719 0.31702 1.00000
  Pd7 Pd 0.00005 0.97281 0.81701 1.00000
  Pd8 Pd 0.00001 0.31699 0.47258 1.00000
  Pd9 Pd 0.00003 0.37440 0.12545 1.00000
  Pd10 Pd 0.49997 0.87440 0.37456 1.00000
  Pd11 Pd 0.49999 0.81699 0.02742 1.00000
  Pd12 Pd 0.49995 0.47281 0.68298 1.00000
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