Fe7Co3Ni

Alexandria ALEX

Alex-ID: agm005998970 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Fe7Co3Ni

Alex-ID

agm005998970

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

260.61

Å³

晶胞参数 a

2.6895

晶胞参数 b

10.6683

晶胞参数 c

9.1559

α 角

90.00

β 角

90.00

γ 角

97.24

组成

元素组成（原子分数）

组成信息

化学式

Fe7Co3Ni

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1634

eV/atom

形成能

0.1090

eV/atom

校正后总能量

-170.3899

原始总能量

-170.3899

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

16.0027

总磁矩

48.7556

μB

其他信息

原型 ID

AB3C7_166_spg63

分解产物

Fe2Co FeNi

计算时间

2023-08-12 07:15:57.690490

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: agm005998970).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005998970
data_agm005998970
_cell_length_a     2.68954
_cell_length_b     10.66828
_cell_length_c     9.15591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.24151
_cell_volume       260.61324
_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 0.35550 0.71099 0.75000 1.00000
  Fe2 Fe 0.64450 0.28901 0.25000 1.00000
  Fe3 Fe 0.48451 0.96902 0.38177 1.00000
  Fe4 Fe 0.51549 0.03098 0.61823 1.00000
  Fe5 Fe 0.51549 0.03098 0.88177 1.00000
  Fe6 Fe 0.48451 0.96902 0.11823 1.00000
  Fe7 Fe 0.34963 0.69926 0.42766 1.00000
  Fe8 Fe 0.65037 0.30074 0.57234 1.00000
  Fe9 Fe 0.21773 0.43545 0.41013 1.00000
  Fe10 Fe 0.78227 0.56455 0.58987 1.00000
  Fe11 Fe 0.78227 0.56455 0.91013 1.00000
  Fe12 Fe 0.21773 0.43545 0.08987 1.00000
  Fe13 Fe 0.34963 0.69926 0.07234 1.00000
  Fe14 Fe 0.65037 0.30074 0.92766 1.00000
  Co1 Co 0.08047 0.16095 0.41899 1.00000
  Co2 Co 0.91953 0.83905 0.58101 1.00000
  Co3 Co 0.21591 0.43183 0.75000 1.00000
  Co4 Co 0.78409 0.56817 0.25000 1.00000
  Co5 Co 0.08047 0.16095 0.08101 1.00000
  Co6 Co 0.91953 0.83905 0.91899 1.00000
  Ni1 Ni 0.90532 0.81063 0.25000 1.00000
  Ni2 Ni 0.09468 0.18937 0.75000 1.00000

获取直接链接