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Cu5Pb4

Alexandria ALEX

Alex-ID: agm005525317 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Cu5Pb4
Alex-ID
agm005525317
元素数
2
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
367.98
ų
晶胞参数 a
8.4690
Å
晶胞参数 b
8.4690
Å
晶胞参数 c
5.9241
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu5Pb4
Pb
8.00 · 44.4%
Cu
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4063
eV/atom
形成能
0.4063
eV/atom
校正后总能量
-63.9530
eV
原始总能量
-63.9530
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.0166
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_2_spg193

分解产物

Pb Cu

计算时间

2023-08-04 18:03:47

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: agm005525317).

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 agm005525317
data_agm005525317
_cell_length_a     8.46900
_cell_length_b     8.46900
_cell_length_c     5.92414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       367.97688
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.37323 0.25000 1.00000
  Pb4 Pb 0.62677 0.62677 0.25000 1.00000
  Pb5 Pb 0.37323 0.00000 0.25000 1.00000
  Pb6 Pb 0.00000 0.62677 0.75000 1.00000
  Pb7 Pb 0.37323 0.37323 0.75000 1.00000
  Pb8 Pb 0.62677 0.00000 0.75000 1.00000
  Cu1 Cu 0.00000 0.69126 0.25000 1.00000
  Cu2 Cu 0.30874 0.30874 0.25000 1.00000
  Cu3 Cu 0.69126 0.00000 0.25000 1.00000
  Cu4 Cu 0.00000 0.30874 0.75000 1.00000
  Cu5 Cu 0.69126 0.69126 0.75000 1.00000
  Cu6 Cu 0.30874 0.00000 0.75000 1.00000
  Cu7 Cu 0.66667 0.33333 0.00000 1.00000
  Cu8 Cu 0.33333 0.66667 0.50000 1.00000
  Cu9 Cu 0.33333 0.66667 0.00000 1.00000
  Cu10 Cu 0.66667 0.33333 0.50000 1.00000
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