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Li2Fe3NiO8

Alexandria ALEX

Alex-ID: agm005263397 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2Fe3NiO8
Alex-ID
agm005263397
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
137.92
ų
晶胞参数 a
5.6925
Å
晶胞参数 b
5.6925
Å
晶胞参数 c
5.9169
Å
α 角
60.92
°
β 角
60.92
°
γ 角
60.47
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Fe3NiO8
Li
2.00 · 14.3%
Fe
3.00 · 21.4%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2898
eV/atom
形成能
-1.3997
eV/atom
校正后总能量
-94.2611
eV
原始总能量
-78.2798
eV

电子结构

间接带隙
1.0447
eV
直接带隙
1.0447
eV
费米能级态密度
-0.0079
总磁矩
-4.0131
μB

其他信息

原型 ID

AB2C3D8_3_spg2

分解产物

LiFeNi3O5 LiFeO2 LiO8 Fe2O3

计算时间

2023-05-06 15:55:21.367847

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: agm005263397).

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 agm005263397
data_agm005263397
_cell_length_a     5.69255
_cell_length_b     5.69255
_cell_length_c     5.91688
_cell_angle_alpha  60.91642
_cell_angle_beta   60.91642
_cell_angle_gamma  60.46721
_cell_volume       137.91817
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.23084 0.23084 0.29314 1.00000
  O2 O 0.74573 0.23636 0.29699 1.00000
  O3 O 0.23636 0.74573 0.29699 1.00000
  O4 O 0.73139 0.73139 0.29066 1.00000
  O5 O 0.26861 0.26861 0.70934 1.00000
  O6 O 0.76364 0.25427 0.70301 1.00000
  O7 O 0.25427 0.76364 0.70301 1.00000
  O8 O 0.76916 0.76916 0.70686 1.00000
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