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Li3Fe2CoO6

Alexandria ALEX

Alex-ID: agm005242065 · 空间群: C2/m (#12)

基础信息

化学式
Li3Fe2CoO6
Alex-ID
agm005242065
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
108.60
ų
晶胞参数 a
6.6188
Å
晶胞参数 b
6.6188
Å
晶胞参数 c
5.9145
Å
α 角
76.14
°
β 角
76.14
°
γ 角
25.62
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Fe2CoO6
Li
3.00 · 25.0%
Fe
2.00 · 16.7%
Co
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.9536
eV/atom
校正后总能量
-82.9825
eV
原始总能量
-71.4288
eV

电子结构

间接带隙
1.7477
eV
直接带隙
1.7606
eV
费米能级态密度
0.0000
总磁矩
9.9996
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Li5Fe4CoO10 LiCoO2

计算时间

2023-04-21 15:21:52.946826

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: agm005242065).

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 agm005242065
data_agm005242065
_cell_length_a     6.61882
_cell_length_b     6.61882
_cell_length_c     5.91446
_cell_angle_alpha  76.14061
_cell_angle_beta   76.14061
_cell_angle_gamma  25.61850
_cell_volume       108.59846
_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 0.66091 0.66091 0.66721 1.00000
  Li2 Li 0.33909 0.33909 0.33279 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66551 0.66551 0.17255 1.00000
  Fe2 Fe 0.33449 0.33449 0.82745 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50348 0.50348 0.27595 1.00000
  O2 O 0.15700 0.15700 0.41329 1.00000
  O3 O 0.83039 0.83039 0.07191 1.00000
  O4 O 0.16961 0.16961 0.92809 1.00000
  O5 O 0.84300 0.84300 0.58671 1.00000
  O6 O 0.49652 0.49652 0.72405 1.00000
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