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Y3Al3Si

Alexandria ALEX

Alex-ID: agm005963744 · 空间群: Imm2 (#44)

基础信息

化学式
Y3Al3Si
Alex-ID
agm005963744
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
162.20
ų
晶胞参数 a
4.1782
Å
晶胞参数 b
4.1994
Å
晶胞参数 c
9.7072
Å
α 角
102.49
°
β 角
102.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Al3Si
Y
3.00 · 42.9%
Al
3.00 · 42.9%
Si
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0866
eV/atom
形成能
-0.5330
eV/atom
校正后总能量
-39.7796
eV
原始总能量
-39.7796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
6.0192
总磁矩
0.2095
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

Y2AlSi YAl2

计算时间

2023-08-04 15:23:27.352064

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: agm005963744).

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 agm005963744
data_agm005963744
_cell_length_a     4.17815
_cell_length_b     4.19944
_cell_length_c     9.70723
_cell_angle_alpha  102.49210
_cell_angle_beta   102.42775
_cell_angle_gamma  89.99999
_cell_volume       162.19961
_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 0.31667 0.81667 0.63333 1.00000
  Y2 Y 0.68760 0.18760 0.37520 1.00000
  Y3 Y 0.99633 0.99633 0.99266 1.00000
  Al1 Al 0.14341 0.64341 0.28683 1.00000
  Al2 Al 0.85778 0.35778 0.71555 1.00000
  Al3 Al 0.56466 0.56466 0.12933 1.00000
  Si1 Si 0.43355 0.43355 0.86711 1.00000
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