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Al(GaAu3)2

Alexandria ALEX

Alex-ID: agm005654580 · 空间群: C2/m (#12)

基础信息

化学式
Al(GaAu3)2
Alex-ID
agm005654580
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
165.35
ų
晶胞参数 a
4.6612
Å
晶胞参数 b
6.2806
Å
晶胞参数 c
6.6112
Å
α 角
73.15
°
β 角
69.36
°
γ 角
68.22
°

组成

元素组成(原子分数)
组成信息
化学式
Al(GaAu3)2
Al
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-0.1669
eV/atom
校正后总能量
-30.9701
eV
原始总能量
-30.9701
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
2.9432
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_671_spg12

分解产物

GaAu2 GaAu Al3Au8

计算时间

2023-07-06 10:47:07.820307

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: agm005654580).

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 agm005654580
data_agm005654580
_cell_length_a     4.66116
_cell_length_b     6.28064
_cell_length_c     6.61120
_cell_angle_alpha  73.15490
_cell_angle_beta   69.35852
_cell_angle_gamma  68.21816
_cell_volume       165.34924
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.13282 0.70387 0.03049 1.00000
  Ga2 Ga 0.86718 0.29613 0.96951 1.00000
  Au1 Au 0.16322 0.02697 0.64659 1.00000
  Au2 Au 0.29504 0.23854 0.17137 1.00000
  Au3 Au 0.70496 0.76146 0.82863 1.00000
  Au4 Au 0.50281 0.31370 0.68068 1.00000
  Au5 Au 0.49719 0.68630 0.31932 1.00000
  Au6 Au 0.83678 0.97303 0.35341 1.00000
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