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Al3GaAu7

Alexandria ALEX

Alex-ID: agm005963692 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Al3GaAu7
Alex-ID
agm005963692
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
203.54
ų
晶胞参数 a
5.2635
Å
晶胞参数 b
6.2566
Å
晶胞参数 c
6.2566
Å
α 角
88.11
°
β 角
96.27
°
γ 角
96.27
°

组成

元素组成（原子分数）
组成信息
化学式
Al3GaAu7
Al
3.00 · 27.3%
Ga
1.00 · 9.1%
Au
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1089
eV/atom
形成能
-0.1906
eV/atom
校正后总能量
-39.3039
eV
原始总能量
-39.3039
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
2.5953
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_127_spg12

分解产物

AlAu2 GaAu

计算时间

2023-08-11 12:31:49.192481

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: agm005963692).

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 agm005963692
data_agm005963692
_cell_length_a     5.26348
_cell_length_b     6.25661
_cell_length_c     6.25661
_cell_angle_alpha  88.11456
_cell_angle_beta   96.26616
_cell_angle_gamma  96.26617
_cell_volume       203.53946
_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 0.00000 0.80163 0.19837 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 1.00000 0.19837 0.80163 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.21298 0.20702 0.20702 1.00000
  Au2 Au 0.27162 0.95631 0.60424 1.00000
  Au3 Au 0.72838 0.39576 0.04369 1.00000
  Au4 Au 0.27162 0.60424 0.95631 1.00000
  Au5 Au 0.00000 0.50000 0.50000 1.00000
  Au6 Au 0.72838 0.04369 0.39576 1.00000
  Au7 Au 0.78702 0.79298 0.79298 1.00000
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