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AlAg2Au5

Alexandria ALEX

Alex-ID: agm003474086 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
AlAg2Au5
Alex-ID
agm003474086
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
389.74
ų
晶胞参数 a
4.2798
Å
晶胞参数 b
8.9584
Å
晶胞参数 c
10.4685
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.82
°

组成

元素组成（原子分数）
组成信息
化学式
AlAg2Au5
Al
2.00 · 12.5%
Ag
4.00 · 25.0%
Au
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2660
eV/atom
形成能
0.1085
eV/atom
校正后总能量
-49.9338
eV
原始总能量
-49.9338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0281
eV
费米能级态密度
4.3326
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_415_spg63

分解产物

Al3Au8 AlAg2Au3 AgAu6

计算时间

2022-02-20 09:02:07.246418

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: agm003474086).

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 agm003474086
data_agm003474086
_cell_length_a     4.27979
_cell_length_b     8.95835
_cell_length_c     10.46848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.81994
_cell_volume       389.74110
_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 0.84869 0.69738 0.75000 1.00000
  Al2 Al 0.15131 0.30262 0.25000 1.00000
  Ag1 Ag 0.87339 0.74677 0.40010 1.00000
  Ag2 Ag 0.87339 0.74677 0.09990 1.00000
  Ag3 Ag 0.12661 0.25323 0.59990 1.00000
  Ag4 Ag 0.12661 0.25323 0.90010 1.00000
  Au1 Au 0.96840 0.93680 0.88111 1.00000
  Au2 Au 0.96840 0.93680 0.61889 1.00000
  Au3 Au 0.25625 0.51250 0.42086 1.00000
  Au4 Au 0.25625 0.51250 0.07914 1.00000
  Au5 Au 0.73721 0.47442 0.25000 1.00000
  Au6 Au 0.26279 0.52558 0.75000 1.00000
  Au7 Au 0.74375 0.48750 0.57914 1.00000
  Au8 Au 0.74375 0.48750 0.92086 1.00000
  Au9 Au 0.03160 0.06320 0.11889 1.00000
  Au10 Au 0.03160 0.06320 0.38111 1.00000
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