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Cu16Pd6Au7

Alexandria ALEX

Alex-ID: agm005717536 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Cu16Pd6Au7
Alex-ID
agm005717536
元素数
3
位点数
29
空间群
Fm-3m (#225)
晶系
cubic
体积
442.51
ų
晶胞参数 a
8.5535
Å
晶胞参数 b
8.5535
Å
晶胞参数 c
8.5535
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu16Pd6Au7
Cu
16.00 · 55.2%
Pd
6.00 · 20.7%
Au
7.00 · 24.1%

能量与稳定性

凸包上方能量
0.1097
eV/atom
形成能
0.0299
eV/atom
校正后总能量
-119.7905
eV
原始总能量
-119.7905
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
13.0293
总磁矩
0.0000
μB

其他信息

原型 ID

A6B7C16_3_spg225

分解产物

Cu2PdAu Cu2Au5 Cu

计算时间

2023-07-01 03:18:05.692006

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: agm005717536).

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 agm005717536
data_agm005717536
_cell_length_a     8.55351
_cell_length_b     8.55351
_cell_length_c     8.55351
_cell_angle_alpha  59.99999
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00001
_cell_volume       442.50508
_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 0.87053 0.87053 0.38840 1.00000
  Cu2 Cu 0.87053 0.87053 0.87053 1.00000
  Cu3 Cu 0.87053 0.38840 0.87053 1.00000
  Cu4 Cu 0.38840 0.87053 0.87053 1.00000
  Cu5 Cu 0.12947 0.12947 0.12947 1.00000
  Cu6 Cu 0.12947 0.12947 0.61160 1.00000
  Cu7 Cu 0.12947 0.61160 0.12947 1.00000
  Cu8 Cu 0.61160 0.12947 0.12947 1.00000
  Cu9 Cu 0.61608 0.61608 0.15176 1.00000
  Cu10 Cu 0.61608 0.61608 0.61608 1.00000
  Cu11 Cu 0.61608 0.15176 0.61608 1.00000
  Cu12 Cu 0.15176 0.61608 0.61608 1.00000
  Cu13 Cu 0.38392 0.38392 0.38392 1.00000
  Cu14 Cu 0.38392 0.38392 0.84824 1.00000
  Cu15 Cu 0.38392 0.84824 0.38392 1.00000
  Cu16 Cu 0.84824 0.38392 0.38392 1.00000
  Pd1 Pd 0.24450 0.75550 0.24450 1.00000
  Pd2 Pd 0.75550 0.24450 0.75550 1.00000
  Pd3 Pd 0.75550 0.24450 0.24450 1.00000
  Pd4 Pd 0.24450 0.75550 0.75550 1.00000
  Pd5 Pd 0.75550 0.75550 0.24450 1.00000
  Pd6 Pd 0.24450 0.24450 0.75550 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.50000 0.50000 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
  Au6 Au 0.00000 0.00000 0.50000 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
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