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FeCo4Ni5

Alexandria ALEX

Alex-ID: agm006127635 · 空间群: Immm (#71)

基础信息

化学式
FeCo4Ni5
Alex-ID
agm006127635
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
119.45
ų
晶胞参数 a
3.7551
Å
晶胞参数 b
5.9982
Å
晶胞参数 c
5.9982
Å
α 角
73.93
°
β 角
71.76
°
γ 角
71.76
°

组成

元素组成(原子分数)
组成信息
化学式
FeCo4Ni5
Fe
1.00 · 10.0%
Co
4.00 · 40.0%
Ni
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.4093
eV/atom
形成能
0.3664
eV/atom
校正后总能量
-62.2131
eV
原始总能量
-62.2131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
19.3637
总磁矩
13.0397
μB

其他信息

原型 ID

AB4C5_437_spg71

分解产物

FeNi8 Co3Ni FeNi3

计算时间

2023-10-11 01:27:00

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: agm006127635).

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 agm006127635
data_agm006127635
_cell_length_a     3.75510
_cell_length_b     5.99825
_cell_length_c     5.99825
_cell_angle_alpha  73.92782
_cell_angle_beta   71.75887
_cell_angle_gamma  71.75888
_cell_volume       119.44725
_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
  Fe1 Fe 0.25000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.31814 0.68186 1.00000
  Co2 Co 0.99586 0.25414 0.25414 1.00000
  Co3 Co 0.50414 0.74586 0.74586 1.00000
  Co4 Co 0.25000 0.68186 0.31814 1.00000
  Ni1 Ni 0.59383 0.33726 0.97508 1.00000
  Ni2 Ni 0.90617 0.02492 0.66274 1.00000
  Ni3 Ni 0.75000 0.50000 0.50000 1.00000
  Ni4 Ni 0.59383 0.97508 0.33726 1.00000
  Ni5 Ni 0.90617 0.66274 0.02492 1.00000
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