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Al2Ga2Au7

Alexandria ALEX

Alex-ID: agm003318878 · 空间群: C2/m (#12)

基础信息

化学式
Al2Ga2Au7
Alex-ID
agm003318878
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
208.12
ų
晶胞参数 a
7.1138
Å
晶胞参数 b
6.0310
Å
晶胞参数 c
6.0310
Å
α 角
124.87
°
β 角
95.23
°
γ 角
95.23
°

组成

元素组成(原子分数)
组成信息
化学式
Al2Ga2Au7
Al
2.00 · 18.2%
Ga
2.00 · 18.2%
Au
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0997
eV/atom
形成能
-0.1639
eV/atom
校正后总能量
-38.2942
eV
原始总能量
-38.2942
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
2.7207
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_240_spg12

分解产物

AlAu2 GaAu Al3Au8

计算时间

2022-01-22 06:01:23.984500

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: agm003318878).

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 agm003318878
data_agm003318878
_cell_length_a     7.11383
_cell_length_b     6.03098
_cell_length_c     6.03098
_cell_angle_alpha  124.87356
_cell_angle_beta   95.23200
_cell_angle_gamma  95.23200
_cell_volume       208.11909
_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 1.00000 0.30135 0.69865 1.00000
  Al2 Al 0.00000 0.69865 0.30135 1.00000
  Ga1 Ga 0.28363 0.32622 0.32622 1.00000
  Ga2 Ga 0.71637 0.67378 0.67378 1.00000
  Au1 Au 0.69034 0.91314 0.40491 1.00000
  Au2 Au 0.30966 0.59509 0.08686 1.00000
  Au3 Au 0.30966 0.08686 0.59509 1.00000
  Au4 Au 0.69034 0.40491 0.91314 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
  Au6 Au 0.09977 0.78200 0.78200 1.00000
  Au7 Au 0.90023 0.21800 0.21800 1.00000
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