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Fe2Ni3N4

Alexandria ALEX

Alex-ID: agm005267956 · 空间群: C2/c (#15)

基础信息

化学式
Fe2Ni3N4
Alex-ID
agm005267956
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
166.15
ų
晶胞参数 a
5.5810
Å
晶胞参数 b
5.5810
Å
晶胞参数 c
5.4981
Å
α 角
86.95
°
β 角
86.95
°
γ 角
76.51
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ni3N4
Fe
4.00 · 22.2%
Ni
6.00 · 33.3%
N
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2770
eV/atom
形成能
0.1019
eV/atom
校正后总能量
-130.3398
eV
原始总能量
-130.3398
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
14.7877
总磁矩
0.0012
μB

其他信息

原型 ID

A2B3C4_14_spg15

分解产物

Ni3N NiN2 FeN

计算时间

2023-05-07 15:26:53.361128

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: agm005267956).

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 agm005267956
data_agm005267956
_cell_length_a     5.58103
_cell_length_b     5.58103
_cell_length_c     5.49814
_cell_angle_alpha  86.95293
_cell_angle_beta   86.95293
_cell_angle_gamma  76.50570
_cell_volume       166.14567
_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 0.83204 0.56161 0.64729 1.00000
  Fe2 Fe 0.43839 0.16796 0.85271 1.00000
  Fe3 Fe 0.16796 0.43839 0.35271 1.00000
  Fe4 Fe 0.56161 0.83204 0.14729 1.00000
  Ni1 Ni 0.99538 0.77423 0.01220 1.00000
  Ni2 Ni 0.22577 0.00462 0.48780 1.00000
  Ni3 Ni 0.00462 0.22577 0.98780 1.00000
  Ni4 Ni 0.77423 0.99538 0.51220 1.00000
  Ni5 Ni 0.36112 0.63888 0.75000 1.00000
  Ni6 Ni 0.63888 0.36112 0.25000 1.00000
  N1 N 0.07838 0.71976 0.52977 1.00000
  N2 N 0.28024 0.92162 0.97023 1.00000
  N3 N 0.92162 0.28024 0.47023 1.00000
  N4 N 0.71976 0.07838 0.02977 1.00000
  N5 N 0.75532 0.56999 0.97741 1.00000
  N6 N 0.43001 0.24468 0.52259 1.00000
  N7 N 0.24468 0.43001 0.02259 1.00000
  N8 N 0.56999 0.75532 0.47741 1.00000
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