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Y3As4Au3

Alexandria ALEX

Alex-ID: agm008449740 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Y3As4Au3
Alex-ID
agm008449740
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
438.24
ų
晶胞参数 a
8.2879
Å
晶胞参数 b
8.2879
Å
晶胞参数 c
8.2879
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Y3As4Au3
Y
6.00 · 30.0%
As
8.00 · 40.0%
Au
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1119
eV/atom
形成能
-0.8281
eV/atom
校正后总能量
-112.2014
eV
原始总能量
-112.2014
eV

电子结构

间接带隙
0.6331
eV
直接带隙
0.7360
eV
费米能级态密度
-0.3461
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_30_spg122

分解产物

As2Au YAs Au

计算时间

2024-03-10 01:53:24.234309

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: agm008449740).

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 agm008449740
data_agm008449740
_cell_length_a     8.28791
_cell_length_b     8.28791
_cell_length_c     8.28791
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       438.24082
_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 0.87500 0.12500 0.75000 1.00000
  Y2 Y 0.62500 0.37500 0.25000 1.00000
  Y3 Y 0.25000 0.62500 0.37500 1.00000
  Y4 Y 0.75000 0.87500 0.12500 1.00000
  Y5 Y 0.12500 0.75000 0.87500 1.00000
  Y6 Y 0.37500 0.25000 0.62500 1.00000
  As1 As 0.32472 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.32472 1.00000
  As3 As 0.17528 0.17528 0.17528 1.00000
  As4 As 0.82472 0.50000 0.00000 1.00000
  As5 As 0.00000 0.32472 0.50000 1.00000
  As6 As 0.50000 0.00000 0.82472 1.00000
  As7 As 0.00000 0.82472 0.50000 1.00000
  As8 As 0.67528 0.67528 0.67528 1.00000
  Au1 Au 0.37500 0.62500 0.75000 1.00000
  Au2 Au 0.12500 0.87500 0.25000 1.00000
  Au3 Au 0.25000 0.12500 0.87500 1.00000
  Au4 Au 0.75000 0.37500 0.62500 1.00000
  Au5 Au 0.62500 0.75000 0.37500 1.00000
  Au6 Au 0.87500 0.25000 0.12500 1.00000
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