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HoFe11Re

Alexandria ALEX

Alex-ID: agm005244399 · 空间群: Imm2 (#44)

基础信息

化学式
HoFe11Re
Alex-ID
agm005244399
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
166.99
ų
晶胞参数 a
6.4174
Å
晶胞参数 b
6.4174
Å
晶胞参数 c
6.4174
Å
α 角
137.27
°
β 角
98.22
°
γ 角
97.03
°

组成

元素组成(原子分数)
组成信息
化学式
HoFe11Re
Ho
1.00 · 7.7%
Fe
11.00 · 84.6%
Re
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0206
eV/atom
形成能
-0.0235
eV/atom
校正后总能量
-110.4219
eV
原始总能量
-110.4219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
11.7779
总磁矩
21.4443
μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

Ho5Fe19 Fe HoRe2

计算时间

2023-05-06 13:21:44.545500

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: agm005244399).

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 agm005244399
data_agm005244399
_cell_length_a     6.41737
_cell_length_b     6.41737
_cell_length_c     6.41737
_cell_angle_alpha  137.26956
_cell_angle_beta   98.22068
_cell_angle_gamma  97.03408
_cell_volume       166.99461
_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
  Ho1 Ho 0.99458 0.99458 0.00000 1.00000
  Fe1 Fe 0.49987 0.99932 0.00011 1.00000
  Fe2 Fe 0.49987 0.49976 0.50055 1.00000
  Fe3 Fe 0.99921 0.99932 0.49945 1.00000
  Fe4 Fe 0.99921 0.49976 0.99989 1.00000
  Fe5 Fe 0.77049 0.27049 0.50000 1.00000
  Fe6 Fe 0.22919 0.72919 0.50000 1.00000
  Fe7 Fe 0.22327 0.50170 0.72157 1.00000
  Fe8 Fe 0.78013 0.50170 0.27843 1.00000
  Fe9 Fe 0.63974 0.63974 0.00000 1.00000
  Fe10 Fe 0.64238 0.00085 0.64153 1.00000
  Fe11 Fe 0.35932 0.00085 0.35847 1.00000
  Re1 Re 0.36274 0.36274 0.00000 1.00000
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