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Ag2PdAu6

Alexandria ALEX

Alex-ID: agm017453430 · 空间群: C2/m (#12)

基础信息

化学式
Ag2PdAu6
Alex-ID
agm017453430
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
158.81
ų
晶胞参数 a
6.6057
Å
晶胞参数 b
6.6057
Å
晶胞参数 c
6.4756
Å
α 角
71.99
°
β 角
71.99
°
γ 角
36.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2PdAu6
Ag
2.00 · 22.2%
Pd
1.00 · 11.1%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-0.0548
eV/atom
校正后总能量
-31.0528
eV
原始总能量
-31.0528
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0567
eV
费米能级态密度
2.0829
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_100_spg2

分解产物

AgPdAu2 Ag2PdAu AgAu6

计算时间

2024-11-13 09:09:19.581173

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: agm017453430).

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 agm017453430
data_agm017453430
_cell_length_a     6.60565
_cell_length_b     6.60565
_cell_length_c     6.47564
_cell_angle_alpha  71.98609
_cell_angle_beta   71.98609
_cell_angle_gamma  36.47172
_cell_volume       158.80960
_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
  Ag1 Ag 0.94459 0.94459 0.83127 1.00000
  Ag2 Ag 0.05541 0.05541 0.16873 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39016 0.39016 0.16870 1.00000
  Au2 Au 0.60984 0.60984 0.83130 1.00000
  Au3 Au 0.72004 0.72004 0.16787 1.00000
  Au4 Au 0.16451 0.16451 0.50015 1.00000
  Au5 Au 0.27996 0.27996 0.83213 1.00000
  Au6 Au 0.83549 0.83549 0.49985 1.00000
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