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Cu3Au5

Alexandria ALEX

Alex-ID: agm017345029 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Cu3Au5
Alex-ID
agm017345029
元素数
2
位点数
16
空间群
Pbam (#55)
晶系
orthorhombic
体积
255.43
ų
晶胞参数 a
4.0251
Å
晶胞参数 b
5.6560
Å
晶胞参数 c
11.2199
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
Cu3Au5
Cu
6.00 · 37.5%
Au
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0415
eV/atom
形成能
0.0029
eV/atom
校正后总能量
-57.6863
eV
原始总能量
-57.6863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0323
eV
费米能级态密度
4.6521
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_361_spg55

分解产物

Cu2Au5 Cu

计算时间

2025-03-11 03:40:56

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: agm017345029).

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 agm017345029
data_agm017345029
_cell_length_a     4.02509
_cell_length_b     5.65605
_cell_length_c     11.21990
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.43314
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.27493 0.12775 1.00000
  Cu4 Cu 0.50000 0.72507 0.87225 1.00000
  Cu5 Cu 0.50000 0.22507 0.62775 1.00000
  Cu6 Cu 0.50000 0.77493 0.37225 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.53663 0.25764 1.00000
  Au4 Au 0.00000 0.46337 0.74236 1.00000
  Au5 Au 0.00000 0.96337 0.75764 1.00000
  Au6 Au 0.00000 0.03663 0.24236 1.00000
  Au7 Au 0.50000 0.28146 0.38600 1.00000
  Au8 Au 0.50000 0.71854 0.61400 1.00000
  Au9 Au 0.50000 0.21854 0.88600 1.00000
  Au10 Au 0.50000 0.78146 0.11400 1.00000
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