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Al2ZnAgAu5

Alexandria ALEX

Alex-ID: agm005176669 · 空间群: I4/mcm (#140)

基础信息

化学式
Al2ZnAgAu5
Alex-ID
agm005176669
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
334.20
ų
晶胞参数 a
6.7183
Å
晶胞参数 b
6.7183
Å
晶胞参数 c
8.7972
Å
α 角
112.45
°
β 角
112.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Al2ZnAgAu5
Al
4.00 · 22.2%
Zn
2.00 · 11.1%
Ag
2.00 · 11.1%
Au
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2083
eV/atom
形成能
-0.0511
eV/atom
校正后总能量
-56.9338
eV
原始总能量
-56.9338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0865
eV
费米能级态密度
5.2590
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

ZnAgAu AlAu2

计算时间

2023-01-06 13:18:20.818855

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: agm005176669).

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 agm005176669
data_agm005176669
_cell_length_a     6.71834
_cell_length_b     6.71834
_cell_length_c     8.79718
_cell_angle_alpha  112.44811
_cell_angle_beta   112.44811
_cell_angle_gamma  90.00000
_cell_volume       334.19730
_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
  Al1 Al 0.13033 0.36967 0.00000 1.00000
  Al2 Al 0.63033 0.13033 0.00000 1.00000
  Al3 Al 0.36967 0.86967 1.00000 1.00000
  Al4 Al 0.86967 0.63033 0.00000 1.00000
  Zn1 Zn 0.25000 0.25000 0.50000 1.00000
  Zn2 Zn 0.75000 0.75000 0.50000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.90373 0.40373 0.29722 1.00000
  Au2 Au 0.60651 0.10651 0.70278 1.00000
  Au3 Au 0.09627 0.59627 0.70278 1.00000
  Au4 Au 0.10651 0.09627 0.70278 1.00000
  Au5 Au 0.59627 0.60651 0.70278 1.00000
  Au6 Au 0.89349 0.90373 0.29722 1.00000
  Au7 Au 0.40373 0.39349 0.29722 1.00000
  Au8 Au 0.39349 0.89349 0.29722 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.00000 0.00000 0.00000 1.00000
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