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FeCo6Ni5

Alexandria ALEX

Alex-ID: agm006133263 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
FeCo6Ni5
Alex-ID
agm006133263
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
131.58
ų
晶胞参数 a
3.5066
Å
晶胞参数 b
6.5829
Å
晶胞参数 c
6.5829
Å
α 角
105.60
°
β 角
105.35
°
γ 角
105.35
°

组成

元素组成（原子分数）
组成信息
化学式
FeCo6Ni5
Ni
5.00 · 41.7%
Co
6.00 · 50.0%
Fe
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0484
eV/atom
形成能
0.0101
eV/atom
校正后总能量
-80.0037
eV
原始总能量
-80.0037
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
14.4666
总磁矩
15.7913
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Co3Ni FeNi3

计算时间

2023-08-26 13:11:01.165375

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: agm006133263).

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 agm006133263
data_agm006133263
_cell_length_a     3.50656
_cell_length_b     6.58288
_cell_length_c     6.58288
_cell_angle_alpha  105.59858
_cell_angle_beta   105.35213
_cell_angle_gamma  105.35213
_cell_volume       131.58032
_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
  Ni1 Ni 0.50000 0.16832 0.83168 1.00000
  Ni2 Ni 1.00000 0.33361 0.66639 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.66639 0.33361 1.00000
  Ni5 Ni 0.50000 0.83168 0.16832 1.00000
  Co1 Co 0.25026 0.08346 0.41712 1.00000
  Co2 Co 0.74974 0.58288 0.91654 1.00000
  Co3 Co 0.75133 0.25092 0.25092 1.00000
  Co4 Co 0.24867 0.74908 0.74908 1.00000
  Co5 Co 0.25026 0.41712 0.08346 1.00000
  Co6 Co 0.74974 0.91654 0.58288 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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