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Y2Re3Si4

Alexandria ALEX

Alex-ID: agm003342292 · 空间群: Fmmm (#69)

基础信息

化学式
Y2Re3Si4
Alex-ID
agm003342292
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
158.49
ų
晶胞参数 a
5.4213
Å
晶胞参数 b
5.4213
Å
晶胞参数 c
6.8110
Å
α 角
101.31
°
β 角
101.31
°
γ 角
120.47
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Re3Si4
Y
2.00 · 22.2%
Re
3.00 · 33.3%
Si
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2362
eV/atom
形成能
-0.3608
eV/atom
校正后总能量
-75.2100
eV
原始总能量
-75.2100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1770
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C4_280_spg69

分解产物

Y2Re3Si5 Y(Re2Si)2 YSi

计算时间

2022-01-30 04:19:27.609029

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: agm003342292).

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 agm003342292
data_agm003342292
_cell_length_a     5.42125
_cell_length_b     5.42125
_cell_length_c     6.81104
_cell_angle_alpha  101.31298
_cell_angle_beta   101.31298
_cell_angle_gamma  120.46979
_cell_volume       158.49051
_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 0.63950 0.63950 0.27900 1.00000
  Y2 Y 0.36050 0.36050 0.72100 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.01186 0.66473 0.67659 1.00000
  Si2 Si 0.66473 0.01186 0.67659 1.00000
  Si3 Si 0.98814 0.33527 0.32341 1.00000
  Si4 Si 0.33527 0.98814 0.32341 1.00000
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