Li5(CoO2)8

Alexandria ALEX

Alex-ID: agm005283845 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li5(CoO2)8

Alex-ID

agm005283845

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

546.19

Å³

晶胞参数 a

10.0038

晶胞参数 b

5.6409

晶胞参数 c

9.7684

α 角

90.02

β 角

87.84

γ 角

82.55

组成

元素组成（原子分数）

组成信息

化学式

Li5(CoO2)8

10.00 · 17.2%

16.00 · 27.6%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0214

eV/atom

形成能

-1.5737

eV/atom

校正后总能量

-383.0542

原始总能量

-330.5969

电子结构

间接带隙

0.5114

直接带隙

0.5790

费米能级态密度

-0.4738

总磁矩

-0.0071

μB

其他信息

原型 ID

A5B8C16_8_spg1

分解产物

LiCoO2 Co3O4 LiO8

计算时间

2023-05-01 01:45:35.686620

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: agm005283845).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005283845
data_agm005283845
_cell_length_a     10.00379
_cell_length_b     5.64093
_cell_length_c     9.76843
_cell_angle_alpha  90.02381
_cell_angle_beta   87.84410
_cell_angle_gamma  82.55180
_cell_volume       546.19291
_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 0.74690 0.06590 0.55365 1.00000
  Li2 Li 0.74716 0.06620 0.98036 1.00000
  Li3 Li 0.24890 0.18876 0.74410 1.00000
  Li4 Li 0.22164 0.19136 0.07566 1.00000
  Li5 Li 0.74715 0.31473 0.27291 1.00000
  Li6 Li 0.74313 0.57659 0.00116 1.00000
  Li7 Li 0.26173 0.67219 0.21357 1.00000
  Li8 Li 0.25163 0.68303 0.73872 1.00000
  Li9 Li 0.74837 0.56834 0.55171 1.00000
  Li10 Li 0.25585 0.99383 0.43702 1.00000
  Co1 Co 0.00242 0.00309 0.99530 1.00000
  Co2 Co 0.99912 0.00878 0.49615 1.00000
  Co3 Co 0.00308 0.25535 0.24830 1.00000
  Co4 Co 0.50087 0.12556 0.87449 1.00000
  Co5 Co 0.50380 0.12548 0.37487 1.00000
  Co6 Co 0.99349 0.25886 0.74836 1.00000
  Co7 Co 0.50365 0.37543 0.12585 1.00000
  Co8 Co 0.00464 0.50653 0.49646 1.00000
  Co9 Co 0.00395 0.50578 0.99470 1.00000
  Co10 Co 0.49732 0.37686 0.62391 1.00000
  Co11 Co 0.99275 0.75926 0.24753 1.00000
  Co12 Co 0.99067 0.75932 0.74791 1.00000
  Co13 Co 0.49942 0.62630 0.87556 1.00000
  Co14 Co 0.50527 0.62485 0.37573 1.00000
  Co15 Co 0.50627 0.87429 0.12621 1.00000
  Co16 Co 0.49853 0.87629 0.62496 1.00000
  O1 O 0.89833 0.03389 0.33371 1.00000
  O2 O 0.60597 0.10897 0.20463 1.00000
  O3 O 0.39760 0.14598 0.54655 1.00000
  O4 O 0.10035 0.23128 0.41052 1.00000
  O5 O 0.40750 0.14735 0.04659 1.00000
  O6 O 0.10320 0.23334 0.91077 1.00000
  O7 O 0.59658 0.10556 0.70050 1.00000
  O8 O 0.89761 0.02893 0.83567 1.00000
  O9 O 0.10169 0.48642 0.15809 1.00000
  O10 O 0.60777 0.34992 0.45935 1.00000
  O11 O 0.40565 0.40136 0.29336 1.00000
  O12 O 0.09809 0.48895 0.66598 1.00000
  O13 O 0.89675 0.28391 0.58362 1.00000
  O14 O 0.39652 0.39982 0.79141 1.00000
  O15 O 0.60358 0.35259 0.95468 1.00000
  O16 O 0.89919 0.28218 0.08161 1.00000
  O17 O 0.40466 0.64674 0.04969 1.00000
  O18 O 0.09875 0.73114 0.90407 1.00000
  O19 O 0.09957 0.74006 0.40291 1.00000
  O20 O 0.59628 0.60191 0.70128 1.00000
  O21 O 0.89691 0.53067 0.84031 1.00000
  O22 O 0.60733 0.59343 0.20386 1.00000
  O23 O 0.90125 0.52730 0.33491 1.00000
  O24 O 0.39933 0.65206 0.54716 1.00000
  O25 O 0.10089 0.97574 0.16087 1.00000
  O26 O 0.89899 0.77522 0.07897 1.00000
  O27 O 0.40309 0.89445 0.29723 1.00000
  O28 O 0.09872 0.98173 0.66291 1.00000
  O29 O 0.60389 0.85173 0.95355 1.00000
  O30 O 0.60445 0.85357 0.46252 1.00000
  O31 O 0.89568 0.78071 0.58464 1.00000
  O32 O 0.39614 0.90013 0.79293 1.00000

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