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Li2Fe5Ni12

Alexandria ALEX

Alex-ID: agm005687591 · 空间群: C2/m (#12)

基础信息

化学式
Li2Fe5Ni12
Alex-ID
agm005687591
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
223.47
ų
晶胞参数 a
4.9342
Å
晶胞参数 b
8.1822
Å
晶胞参数 c
6.1106
Å
α 角
72.69
°
β 角
90.00
°
γ 角
107.55
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Fe5Ni12
Li
2.00 · 10.5%
Fe
5.00 · 26.3%
Ni
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1503
eV/atom
形成能
0.0752
eV/atom
校正后总能量
-114.1194
eV
原始总能量
-114.1194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
17.0199
总磁矩
20.9629
μB

其他信息

原型 ID

A2B5C12_201_spg12

分解产物

FeNi FeNi3 Li

计算时间

2023-06-25 22:43:14.096862

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: agm005687591).

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 agm005687591
data_agm005687591
_cell_length_a     4.93417
_cell_length_b     8.18216
_cell_length_c     6.11059
_cell_angle_alpha  72.69308
_cell_angle_beta   90.00000
_cell_angle_gamma  107.54891
_cell_volume       223.47421
_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
  Li1 Li 0.76074 0.00000 0.00000 1.00000
  Li2 Li 0.23926 0.00000 0.00000 1.00000
  Fe1 Fe 0.24539 0.49078 0.51401 1.00000
  Fe2 Fe 0.34405 0.68811 0.09072 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.65595 0.31189 0.90928 1.00000
  Fe5 Fe 0.75461 0.50922 0.48599 1.00000
  Ni1 Ni 0.84510 0.69021 0.09049 1.00000
  Ni2 Ni 0.05068 0.60710 0.79132 1.00000
  Ni3 Ni 0.55642 0.60710 0.79132 1.00000
  Ni4 Ni 0.15235 0.78969 0.38299 1.00000
  Ni5 Ni 0.63734 0.78969 0.38299 1.00000
  Ni6 Ni 0.44848 0.89696 0.68882 1.00000
  Ni7 Ni 0.55152 0.10304 0.31118 1.00000
  Ni8 Ni 0.84765 0.21031 0.61701 1.00000
  Ni9 Ni 0.36266 0.21031 0.61701 1.00000
  Ni10 Ni 0.94932 0.39290 0.20868 1.00000
  Ni11 Ni 0.44358 0.39290 0.20868 1.00000
  Ni12 Ni 0.15490 0.30979 0.90951 1.00000
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