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DyFeNi

Alexandria ALEX

Alex-ID: agm005472573 · 空间群: Imma (#74)

基础信息

化学式
DyFeNi
Alex-ID
agm005472573
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
94.71
ų
晶胞参数 a
5.1363
Å
晶胞参数 b
5.1363
Å
晶胞参数 c
5.1363
Å
α 角
122.24
°
β 角
119.14
°
γ 角
88.83
°

组成

元素组成(原子分数)
组成信息
化学式
DyFeNi
Dy
2.00 · 33.3%
Fe
2.00 · 33.3%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0757
eV/atom
形成能
-0.2270
eV/atom
校正后总能量
-39.0628
eV
原始总能量
-39.0628
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
5.2026
总磁矩
4.0787
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Fe DyNi

计算时间

2023-03-20 19:49:59.536470

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: agm005472573).

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 agm005472573
data_agm005472573
_cell_length_a     5.13632
_cell_length_b     5.13632
_cell_length_c     5.13632
_cell_angle_alpha  122.23601
_cell_angle_beta   119.13878
_cell_angle_gamma  88.83482
_cell_volume       94.71094
_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
  Dy1 Dy 0.12834 0.87834 0.25000 1.00000
  Dy2 Dy 0.87166 0.12166 0.75000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
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