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FePt5Rh6

Alexandria ALEX

Alex-ID: agm006134698 · 空间群: Immm (#71)

基础信息

化学式
FePt5Rh6
Alex-ID
agm006134698
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
176.00
ų
晶胞参数 a
3.8909
Å
晶胞参数 b
7.2680
Å
晶胞参数 c
7.2680
Å
α 角
106.69
°
β 角
105.52
°
γ 角
105.52
°

组成

元素组成(原子分数)
组成信息
化学式
FePt5Rh6
Rh
6.00 · 50.0%
Fe
1.00 · 8.3%
Pt
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.0425
eV/atom
校正后总能量
-83.5215
eV
原始总能量
-83.5214
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
17.5012
总磁矩
4.1896
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Fe(Pt3Rh)2 PtRh6 FePt4Rh

计算时间

2023-08-26 14:08:21.142686

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: agm006134698).

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 agm006134698
data_agm006134698
_cell_length_a     3.89094
_cell_length_b     7.26802
_cell_length_c     7.26802
_cell_angle_alpha  106.69035
_cell_angle_beta   105.51790
_cell_angle_gamma  105.51789
_cell_volume       175.99962
_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 0.24529 0.07998 0.41080 1.00000
  Rh2 Rh 0.75471 0.58920 0.92002 1.00000
  Rh3 Rh 0.74128 0.24147 0.24147 1.00000
  Rh4 Rh 0.25872 0.75853 0.75853 1.00000
  Rh5 Rh 0.24529 0.41080 0.07998 1.00000
  Rh6 Rh 0.75471 0.92002 0.58920 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.16362 0.83638 1.00000
  Pt2 Pt 1.00000 0.33686 0.66314 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.00000 0.66314 0.33686 1.00000
  Pt5 Pt 0.50000 0.83638 0.16362 1.00000
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