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Li3CoO3

Alexandria ALEX

Alex-ID: agm005274432 · 空间群: P-1 (#2)

基础信息

化学式
Li3CoO3
Alex-ID
agm005274432
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
142.49
ų
晶胞参数 a
5.2540
Å
晶胞参数 b
5.4216
Å
晶胞参数 c
5.6591
Å
α 角
117.82
°
β 角
89.53
°
γ 角
91.76
°

组成

元素组成(原子分数)
组成信息
化学式
Li3CoO3
Li
6.00 · 42.9%
Co
2.00 · 14.3%
O
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-1.8644
eV/atom
校正后总能量
-81.5810
eV
原始总能量
-73.6193
eV

电子结构

间接带隙
1.2614
eV
直接带隙
1.4024
eV
费米能级态密度
-0.0004
总磁矩
7.9995
μB

其他信息

原型 ID

AB3C3_72_spg2

分解产物

Li5CoO4 LiCoO2

计算时间

2023-05-06 16:03:14.821034

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: agm005274432).

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 agm005274432
data_agm005274432
_cell_length_a     5.25402
_cell_length_b     5.42163
_cell_length_c     5.65909
_cell_angle_alpha  117.82291
_cell_angle_beta   89.53418
_cell_angle_gamma  91.75982
_cell_volume       142.49473
_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 0.90270 0.47662 0.19389 1.00000
  Li2 Li 0.87695 0.99469 0.79100 1.00000
  Li3 Li 0.55078 0.74304 0.99884 1.00000
  Li4 Li 0.44922 0.25696 0.00116 1.00000
  Li5 Li 0.12305 0.00531 0.20900 1.00000
  Li6 Li 0.09730 0.52338 0.80611 1.00000
  Co1 Co 0.65686 0.29648 0.50059 1.00000
  Co2 Co 0.34314 0.70352 0.49941 1.00000
  O1 O 0.76509 0.08038 0.16398 1.00000
  O2 O 0.75205 0.36700 0.83674 1.00000
  O3 O 0.70628 0.66747 0.51702 1.00000
  O4 O 0.29372 0.33253 0.48298 1.00000
  O5 O 0.24795 0.63300 0.16326 1.00000
  O6 O 0.23491 0.91962 0.83602 1.00000
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