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Fe8Co6N

Alexandria ALEX

Alex-ID: agm072145068 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Fe8Co6N
Alex-ID
agm072145068
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
164.79
ų
晶胞参数 a
5.7068
Å
晶胞参数 b
5.7068
Å
晶胞参数 c
5.7068
Å
α 角
72.64
°
β 角
72.64
°
γ 角
72.64
°

组成

元素组成（原子分数）
组成信息
化学式
Fe8Co6N
Fe
8.00 · 53.3%
Co
6.00 · 40.0%
N
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0865
eV/atom
形成能
0.0004
eV/atom
校正后总能量
-118.3908
eV
原始总能量
-118.3908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.5364
总磁矩
27.4302
μB

其他信息

原型 ID

AB6C8_344_spg148

分解产物

FeCo Fe4Co3 FeN

计算时间

2024-10-06 23:02:26.936162

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: agm072145068).

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 agm072145068
data_agm072145068
_cell_length_a     5.70684
_cell_length_b     5.70684
_cell_length_c     5.70684
_cell_angle_alpha  72.64462
_cell_angle_beta   72.64462
_cell_angle_gamma  72.64462
_cell_volume       164.79257
_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 0.25655 0.25655 0.25655 1.00000
  Fe2 Fe 0.74345 0.74345 0.74345 1.00000
  Fe3 Fe 0.88189 0.04597 0.33298 1.00000
  Fe4 Fe 0.33298 0.88189 0.04597 1.00000
  Fe5 Fe 0.04597 0.33298 0.88189 1.00000
  Fe6 Fe 0.11811 0.95403 0.66702 1.00000
  Fe7 Fe 0.66702 0.11811 0.95403 1.00000
  Fe8 Fe 0.95403 0.66702 0.11811 1.00000
  Co1 Co 0.18298 0.60260 0.46857 1.00000
  Co2 Co 0.46857 0.18298 0.60260 1.00000
  Co3 Co 0.60260 0.46857 0.18298 1.00000
  Co4 Co 0.81702 0.39740 0.53143 1.00000
  Co5 Co 0.53143 0.81702 0.39740 1.00000
  Co6 Co 0.39740 0.53143 0.81702 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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