Y3Al7Au4

Alexandria ALEX

Alex-ID: agm005697365 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y3Al7Au4

Alex-ID

agm005697365

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

270.97

Å³

晶胞参数 a

4.3256

晶胞参数 b

8.3099

晶胞参数 c

8.3959

α 角

71.30

β 角

75.07

γ 角

74.91

组成

元素组成（原子分数）

组成信息

化学式

Y3Al7Au4

3.00 · 21.4%

7.00 · 50.0%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6902

eV/atom

校正后总能量

-68.3808

原始总能量

-68.3808

电子结构

间接带隙

0.0000

直接带隙

0.0746

费米能级态密度

3.7103

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Y3Al7Au4

计算时间

2023-06-29 15:52:41.499791

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: agm005697365).

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 agm005697365
data_agm005697365
_cell_length_a     4.32564
_cell_length_b     8.30992
_cell_length_c     8.39589
_cell_angle_alpha  71.30366
_cell_angle_beta   75.07203
_cell_angle_gamma  74.91394
_cell_volume       270.96693
_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
  Y1 Y 0.31069 0.19079 0.18784 1.00000
  Y2 Y 0.68931 0.80921 0.81216 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32505 0.81779 0.53211 1.00000
  Al2 Al 0.49782 0.20778 0.79659 1.00000
  Al3 Al 0.84845 0.37873 0.92437 1.00000
  Al4 Al 0.67495 0.18221 0.46789 1.00000
  Al5 Al 0.15155 0.62127 0.07563 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50218 0.79222 0.20341 1.00000
  Au1 Au 0.65483 0.46625 0.22409 1.00000
  Au2 Au 0.34517 0.53375 0.77591 1.00000
  Au3 Au 0.87343 0.90298 0.35016 1.00000
  Au4 Au 0.12657 0.09702 0.64984 1.00000

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