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Fe2Ru

Alexandria ALEX

Alex-ID: agm005463882 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Ru
Alex-ID
agm005463882
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
71.32
ų
晶胞参数 a
4.8451
Å
晶胞参数 b
4.8451
Å
晶胞参数 c
6.0543
Å
α 角
76.34
°
β 角
76.34
°
γ 角
31.17
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ru
Fe
4.00 · 66.7%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1250
eV/atom
形成能
0.1250
eV/atom
校正后总能量
-51.6523
eV
原始总能量
-51.6523
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
8.3012
总磁矩
1.2792
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

Ru Fe

计算时间

2023-03-20 18:38:20.566999

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: agm005463882).

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 agm005463882
data_agm005463882
_cell_length_a     4.84512
_cell_length_b     4.84512
_cell_length_c     6.05429
_cell_angle_alpha  76.33849
_cell_angle_beta   76.33849
_cell_angle_gamma  31.17013
_cell_volume       71.31591
_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
  Fe1 Fe 0.02770 0.02770 0.69651 1.00000
  Fe2 Fe 0.63314 0.63314 0.97268 1.00000
  Fe3 Fe 0.36686 0.36686 0.02732 1.00000
  Fe4 Fe 0.97230 0.97230 0.30349 1.00000
  Ru1 Ru 0.69141 0.69141 0.35413 1.00000
  Ru2 Ru 0.30859 0.30859 0.64587 1.00000
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