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Li4FeCo3O8

Alexandria ALEX

Alex-ID: agm005241385 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li4FeCo3O8
Alex-ID
agm005241385
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
144.06
ų
晶胞参数 a
5.9091
Å
晶胞参数 b
5.9091
Å
晶胞参数 c
5.9091
Å
α 角
59.45
°
β 角
59.45
°
γ 角
59.45
°

组成

元素组成（原子分数）
组成信息
化学式
Li4FeCo3O8
Li
4.00 · 25.0%
Fe
1.00 · 6.3%
Co
3.00 · 18.8%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1614
eV/atom
形成能
-1.6768
eV/atom
校正后总能量
-103.9839
eV
原始总能量
-90.0105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.8486
总磁矩
13.0142
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Li5Fe4CoO10 LiCoO2

计算时间

2023-05-07 04:06:42.240016

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: agm005241385).

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 agm005241385
data_agm005241385
_cell_length_a     5.90911
_cell_length_b     5.90911
_cell_length_c     5.90911
_cell_angle_alpha  59.44552
_cell_angle_beta   59.44552
_cell_angle_gamma  59.44552
_cell_volume       144.05782
_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
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  O1 O 0.76625 0.23969 0.76625 1.00000
  O2 O 0.74187 0.74187 0.74187 1.00000
  O3 O 0.23969 0.76625 0.76625 1.00000
  O4 O 0.76625 0.76625 0.23969 1.00000
  O5 O 0.23375 0.23375 0.76031 1.00000
  O6 O 0.76031 0.23375 0.23375 1.00000
  O7 O 0.25813 0.25813 0.25813 1.00000
  O8 O 0.23375 0.76031 0.23375 1.00000
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