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HoFe3Ir2

Alexandria ALEX

Alex-ID: agm035190885 · 空间群: Cmmm (#65)

基础信息

化学式
HoFe3Ir2
Alex-ID
agm035190885
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
93.20
ų
晶胞参数 a
5.0909
Å
晶胞参数 b
5.0909
Å
晶胞参数 c
4.0000
Å
α 角
90.00
°
β 角
90.00
°
γ 角
115.97
°

组成

元素组成(原子分数)
组成信息
化学式
HoFe3Ir2
Ho
1.00 · 16.7%
Fe
3.00 · 50.0%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1170
eV/atom
形成能
-0.2948
eV/atom
校正后总能量
-49.4576
eV
原始总能量
-49.4576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
5.1214
总磁矩
6.9945
μB

其他信息

原型 ID

AB2C3_489_spg12

分解产物

Fe HoIr2

计算时间

2024-09-13 13:57:45.959321

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: agm035190885).

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 agm035190885
data_agm035190885
_cell_length_a     5.09093
_cell_length_b     5.09093
_cell_length_c     3.99996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.96763
_cell_volume       93.20304
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.15364 0.84636 0.00000 1.00000
  Fe2 Fe 0.84636 0.15364 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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