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Fe5Ni7

Alexandria ALEX

Alex-ID: agm003293232 · 空间群: C2/m (#12)

基础信息

化学式
Fe5Ni7
Alex-ID
agm003293232
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
134.93
ų
晶胞参数 a
3.5342
Å
晶胞参数 b
5.5633
Å
晶胞参数 c
12.8513
Å
α 角
141.59
°
β 角
90.00
°
γ 角
108.52
°

组成

元素组成(原子分数)
组成信息
化学式
Fe5Ni7
Fe
5.00 · 41.7%
Ni
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0278
eV/atom
形成能
-0.0426
eV/atom
校正后总能量
-83.3121
eV
原始总能量
-83.3121
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
9.8569
总磁矩
17.7612
μB

其他信息

原型 ID

A5B7_11_spg35

分解产物

FeNi FeNi3

计算时间

2022-01-17 06:20:50.560068

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: agm003293232).

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 agm003293232
data_agm003293232
_cell_length_a     3.53423
_cell_length_b     5.56330
_cell_length_c     12.85125
_cell_angle_alpha  141.58636
_cell_angle_beta   90.00000
_cell_angle_gamma  108.52016
_cell_volume       134.93338
_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 0.17043 0.34085 0.50697 1.00000
  Fe2 Fe 0.82957 0.65915 0.49303 1.00000
  Fe3 Fe 0.41104 0.82209 0.24343 1.00000
  Fe4 Fe 0.58896 0.17791 0.75657 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.24752 0.49504 0.74924 1.00000
  Ni2 Ni 0.75248 0.50496 0.25076 1.00000
  Ni3 Ni 0.08334 0.16668 0.24984 1.00000
  Ni4 Ni 0.91666 0.83332 0.75016 1.00000
  Ni5 Ni 0.66713 0.33426 0.00045 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ni7 Ni 0.33287 0.66574 0.99955 1.00000
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