Al2Zn3Au8

Alexandria ALEX

Alex-ID: agm005642469 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Al2Zn3Au8

Alex-ID

agm005642469

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

231.36

Å³

晶胞参数 a

4.5581

晶胞参数 b

7.4095

晶胞参数 c

7.7880

α 角

118.41

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Al2Zn3Au8

2.00 · 15.4%

3.00 · 23.1%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0359

eV/atom

形成能

-0.2172

eV/atom

校正后总能量

-40.3677

原始总能量

-40.3677

电子结构

间接带隙

0.0000

直接带隙

0.0208

费米能级态密度

3.7584

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_145_spg65

分解产物

AlAu2 Al3Au8 ZnAu

计算时间

2023-06-15 12:59:04.905922

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: agm005642469).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005642469
data_agm005642469
_cell_length_a     4.55810
_cell_length_b     7.40954
_cell_length_c     7.78796
_cell_angle_alpha  118.40526
_cell_angle_beta   90.00047
_cell_angle_gamma  90.00001
_cell_volume       231.35932
_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 0.50000 0.22372 0.44744 1.00000
  Al2 Al 0.50000 0.77628 0.55256 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 1.00000 0.31216 0.00000 1.00000
  Zn3 Zn 0.00000 0.68784 1.00000 1.00000
  Au1 Au 0.00001 0.67561 0.35121 1.00000
  Au2 Au 0.99999 0.32439 0.64879 1.00000
  Au3 Au 0.00000 0.11606 0.23211 1.00000
  Au4 Au 1.00000 0.88394 0.76789 1.00000
  Au5 Au 0.50000 0.59526 0.77549 1.00000
  Au6 Au 0.50000 0.18023 0.77549 1.00000
  Au7 Au 0.50000 0.81977 0.22451 1.00000
  Au8 Au 0.50000 0.40474 0.22451 1.00000

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