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YFe6Co5Re

Alexandria ALEX

Alex-ID: agm005278540 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
YFe6Co5Re
Alex-ID
agm005278540
元素数
4
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
165.09
ų
晶胞参数 a
6.3914
Å
晶胞参数 b
6.3914
Å
晶胞参数 c
6.3914
Å
α 角
137.23
°
β 角
97.90
°
γ 角
97.38
°

组成

元素组成（原子分数）
组成信息
化学式
YFe6Co5Re
Y
1.00 · 7.7%
Fe
6.00 · 46.2%
Co
5.00 · 38.5%
Re
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0705
eV/atom
形成能
-0.0188
eV/atom
校正后总能量
-105.5512
eV
原始总能量
-105.5512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
16.5583
总磁矩
18.8182
μB

其他信息

原型 ID

ABC5D6_29_spg44

分解产物

Fe4Co3 Fe5Co3 Y3Fe2Co7 YRe2

计算时间

2023-05-06 13:15:06.815817

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: agm005278540).

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 agm005278540
data_agm005278540
_cell_length_a     6.39142
_cell_length_b     6.39142
_cell_length_c     6.39142
_cell_angle_alpha  137.22878
_cell_angle_beta   97.90020
_cell_angle_gamma  97.38182
_cell_volume       165.09002
_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 0.99582 0.99582 0.00000 1.00000
  Fe1 Fe 0.99783 0.99820 0.49848 1.00000
  Fe2 Fe 0.99783 0.49935 0.99963 1.00000
  Fe3 Fe 0.49971 0.49935 0.50152 1.00000
  Fe4 Fe 0.49971 0.99820 0.00037 1.00000
  Fe5 Fe 0.22569 0.72569 0.50000 1.00000
  Fe6 Fe 0.77280 0.27280 0.50000 1.00000
  Co1 Co 0.64187 0.00131 0.64056 1.00000
  Co2 Co 0.36075 0.00131 0.35944 1.00000
  Co3 Co 0.64480 0.64480 0.00000 1.00000
  Co4 Co 0.22756 0.50074 0.72682 1.00000
  Co5 Co 0.77392 0.50074 0.27318 1.00000
  Re1 Re 0.36171 0.36171 0.00000 1.00000
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