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NbFeRu

Alexandria ALEX

Alex-ID: agm005696273 · 空间群: Imma (#74)

基础信息

化学式
NbFeRu
Alex-ID
agm005696273
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
87.41
ų
晶胞参数 a
4.8437
Å
晶胞参数 b
4.9733
Å
晶胞参数 c
4.9733
Å
α 角
62.63
°
β 角
60.86
°
γ 角
60.86
°

组成

元素组成(原子分数)
组成信息
化学式
NbFeRu
Nb
2.00 · 33.3%
Fe
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0660
eV/atom
形成能
-0.1158
eV/atom
校正后总能量
-56.3115
eV
原始总能量
-56.3115
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
7.9372
总磁矩
2.8413
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Nb3Fe8Ru NbFe2 Nb3Ru5

计算时间

2023-06-17 07:44:07.037595

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: agm005696273).

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 agm005696273
data_agm005696273
_cell_length_a     4.84367
_cell_length_b     4.97326
_cell_length_c     4.97326
_cell_angle_alpha  62.62643
_cell_angle_beta   60.85827
_cell_angle_gamma  60.85827
_cell_volume       87.41128
_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
  Nb1 Nb 0.88167 0.36833 0.36833 1.00000
  Nb2 Nb 0.11833 0.63167 0.63167 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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