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Al6ZnGa2

Alexandria ALEX

Alex-ID: agm005659828 · 空间群: C2/m (#12)

基础信息

化学式
Al6ZnGa2
Alex-ID
agm005659828
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
324.64
ų
晶胞参数 a
5.5172
Å
晶胞参数 b
8.6477
Å
晶胞参数 c
8.6477
Å
α 角
52.03
°
β 角
93.24
°
γ 角
93.24
°

组成

元素组成(原子分数)
组成信息
化学式
Al6ZnGa2
Al
12.00 · 66.7%
Zn
2.00 · 11.1%
Ga
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1139
eV/atom
形成能
0.0963
eV/atom
校正后总能量
-57.8866
eV
原始总能量
-57.8866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0582
eV
费米能级态密度
7.2839
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1778_spg12

分解产物

Al6Zn Al3Zn4 AlGa4

计算时间

2023-07-06 10:57:43.268378

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: agm005659828).

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 agm005659828
data_agm005659828
_cell_length_a     5.51715
_cell_length_b     8.64771
_cell_length_c     8.64771
_cell_angle_alpha  52.03475
_cell_angle_beta   93.23747
_cell_angle_gamma  93.23748
_cell_volume       324.63503
_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 0.63035 0.42126 0.42115 1.00000
  Al2 Al 0.86965 0.57885 0.57874 1.00000
  Al3 Al 0.36965 0.57874 0.57885 1.00000
  Al4 Al 0.13035 0.42115 0.42126 1.00000
  Al5 Al 0.89652 0.06732 0.67390 1.00000
  Al6 Al 0.60348 0.32610 0.93268 1.00000
  Al7 Al 0.10348 0.93268 0.32610 1.00000
  Al8 Al 0.39652 0.67390 0.06732 1.00000
  Al9 Al 0.10332 0.32411 0.93259 1.00000
  Al10 Al 0.39668 0.06741 0.67589 1.00000
  Al11 Al 0.89668 0.67589 0.06741 1.00000
  Al12 Al 0.60332 0.93259 0.32411 1.00000
  Zn1 Zn 0.25000 0.99821 0.00179 1.00000
  Zn2 Zn 0.75000 0.00179 0.99821 1.00000
  Ga1 Ga 0.38276 0.25410 0.25573 1.00000
  Ga2 Ga 0.11724 0.74427 0.74590 1.00000
  Ga3 Ga 0.61724 0.74590 0.74427 1.00000
  Ga4 Ga 0.88276 0.25573 0.25410 1.00000
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