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SrAlGa2Au5

Alexandria ALEX

Alex-ID: agm005178486 · 空间群: Immm (#71)

基础信息

化学式
SrAlGa2Au5
Alex-ID
agm005178486
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
203.42
ų
晶胞参数 a
4.9285
Å
晶胞参数 b
6.1223
Å
晶胞参数 c
7.8033
Å
α 角
113.10
°
β 角
108.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrAlGa2Au5
Sr
1.00 · 11.1%
Al
1.00 · 11.1%
Ga
2.00 · 22.2%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1487
eV/atom
形成能
-0.3180
eV/atom
校正后总能量
-30.7424
eV
原始总能量
-30.7424
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
3.4084
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_208_spg71

分解产物

Al2GaAu3 Sr2(GaAu2)3 AlAu2 GaAu

计算时间

2023-01-06 13:18:18.188179

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: agm005178486).

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 agm005178486
data_agm005178486
_cell_length_a     4.92847
_cell_length_b     6.12233
_cell_length_c     7.80325
_cell_angle_alpha  113.09729
_cell_angle_beta   108.40887
_cell_angle_gamma  90.00000
_cell_volume       203.41568
_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
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.18904 0.18904 0.37809 1.00000
  Ga2 Ga 0.81096 0.81096 0.62191 1.00000
  Au1 Au 0.65461 0.89845 0.30922 1.00000
  Au2 Au 0.34539 0.10155 0.69078 1.00000
  Au3 Au 0.34539 0.58923 0.69078 1.00000
  Au4 Au 0.65461 0.41077 0.30922 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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