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Y3Au2

Alexandria ALEX

Alex-ID: agm005507574 · 空间群: Fdd2 (#43)

基础信息

化学式
Y3Au2
Alex-ID
agm005507574
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
250.34
ų
晶胞参数 a
9.2068
Å
晶胞参数 b
8.2417
Å
晶胞参数 c
6.0802
Å
α 角
78.41
°
β 角
61.28
°
γ 角
40.31
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Au2
Y
6.00 · 60.0%
Au
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2282
eV/atom
形成能
-0.5148
eV/atom
校正后总能量
-57.0361
eV
原始总能量
-57.0361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
11.8062
总磁矩
0.0006
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

Y2Au YAu

计算时间

2023-03-20 13:25:59.738658

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: agm005507574).

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 agm005507574
data_agm005507574
_cell_length_a     9.20680
_cell_length_b     8.24174
_cell_length_c     6.08019
_cell_angle_alpha  78.41323
_cell_angle_beta   61.27514
_cell_angle_gamma  40.31163
_cell_volume       250.34391
_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 0.35443 0.43523 0.72847 1.00000
  Y2 Y 0.48186 0.72847 0.43523 1.00000
  Y3 Y 0.81477 0.89557 0.76814 1.00000
  Y4 Y 0.52153 0.76814 0.89557 1.00000
  Y5 Y 0.90922 0.09078 0.09078 1.00000
  Y6 Y 0.15922 0.34078 0.34078 1.00000
  Au1 Au 0.35553 0.54285 0.20266 1.00000
  Au2 Au 0.89896 0.20266 0.54285 1.00000
  Au3 Au 0.70715 0.89447 0.35104 1.00000
  Au4 Au 0.04734 0.35104 0.89447 1.00000
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