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Y3Re5

Alexandria ALEX

Alex-ID: agm005490752 · 空间群: Cmmm (#65)

基础信息

化学式
Y3Re5
Alex-ID
agm005490752
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
152.31
ų
晶胞参数 a
5.7952
Å
晶胞参数 b
5.7952
Å
晶胞参数 c
4.7456
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.12
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Re5
Y
3.00 · 37.5%
Re
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.6199
eV/atom
形成能
0.4157
eV/atom
校正后总能量
-78.3044
eV
原始总能量
-78.3044
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
5.4867
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_1_spg65

分解产物

YRe2 Y

计算时间

2023-03-19 05:11:39.215667

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: agm005490752).

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 agm005490752
data_agm005490752
_cell_length_a     5.79516
_cell_length_b     5.79516
_cell_length_c     4.74559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.12124
_cell_volume       152.31240
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.72809 0.27191 0.50000 1.00000
  Y3 Y 0.27191 0.72809 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
  Re4 Re 0.81582 0.81582 0.50000 1.00000
  Re5 Re 0.18418 0.18418 0.50000 1.00000
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