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Fe6Co5Rh

Alexandria ALEX

Alex-ID: agm006114701 · 空间群: Immm (#71)

基础信息

化学式
Fe6Co5Rh
Alex-ID
agm006114701
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
142.80
ų
晶胞参数 a
4.0687
Å
晶胞参数 b
7.0430
Å
晶胞参数 c
7.0430
Å
α 角
119.95
°
β 角
106.79
°
γ 角
106.79
°

组成

元素组成(原子分数)
组成信息
化学式
Fe6Co5Rh
Rh
1.00 · 8.3%
Co
5.00 · 41.7%
Fe
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.0341
eV/atom
校正后总能量
-94.1562
eV
原始总能量
-94.1562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
9.1250
总磁矩
26.9398
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

FeCo Fe4Co3 FeRh3

计算时间

2023-08-26 11:40:12.257103

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: agm006114701).

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 agm006114701
data_agm006114701
_cell_length_a     4.06866
_cell_length_b     7.04304
_cell_length_c     7.04304
_cell_angle_alpha  119.94783
_cell_angle_beta   106.78868
_cell_angle_gamma  106.78868
_cell_volume       142.80052
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.16504 0.83496 1.00000
  Co2 Co 0.00000 0.33253 0.66747 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 1.00000 0.66747 0.33253 1.00000
  Co5 Co 0.50000 0.83496 0.16504 1.00000
  Fe1 Fe 0.25554 0.08498 0.42611 1.00000
  Fe2 Fe 0.74446 0.57389 0.91502 1.00000
  Fe3 Fe 0.76174 0.26174 0.26174 1.00000
  Fe4 Fe 0.23826 0.73826 0.73826 1.00000
  Fe5 Fe 0.25554 0.42611 0.08498 1.00000
  Fe6 Fe 0.74446 0.91502 0.57389 1.00000
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