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YFe2Re

Alexandria ALEX

Alex-ID: agm002829305 · 空间群: I-42d (#122)

基础信息

化学式
YFe2Re
Alex-ID
agm002829305
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
141.10
ų
晶胞参数 a
7.0630
Å
晶胞参数 b
7.0630
Å
晶胞参数 c
5.7396
Å
α 角
52.03
°
β 角
52.03
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YFe2Re
Y
2.00 · 25.0%
Re
2.00 · 25.0%
Fe
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.7247
eV/atom
形成能
0.6105
eV/atom
校正后总能量
-66.7889
eV
原始总能量
-66.7888
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
11.6459
总磁矩
5.5664
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Y2Fe7 Fe YRe2

计算时间

2023-03-25 11:18:51.417680

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: agm002829305).

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 agm002829305
data_agm002829305
_cell_length_a     7.06296
_cell_length_b     7.06296
_cell_length_c     5.73956
_cell_angle_alpha  52.02723
_cell_angle_beta   52.02723
_cell_angle_gamma  90.00000
_cell_volume       141.09639
_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 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.68105 0.12500 0.25000 1.00000
  Fe2 Fe 0.06895 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.31895 0.75000 1.00000
  Fe4 Fe 0.87500 0.93105 0.75000 1.00000
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