Li6Co6O5F11

Alexandria ALEX

Alex-ID: agm005283141 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li6Co6O5F11

Alex-ID

agm005283141

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

303.12

Å³

晶胞参数 a

5.8764

晶胞参数 b

5.9756

晶胞参数 c

9.9780

α 角

97.32

β 角

83.39

γ 角

119.09

组成

元素组成（原子分数）

组成信息

化学式

Li6Co6O5F11

6.00 · 21.4%

5.00 · 17.9%

11.00 · 39.3%

能量与稳定性

凸包上方能量

0.1418

eV/atom

形成能

-2.2727

eV/atom

校正后总能量

-158.2793

原始总能量

-143.5238

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

5.2838

总磁矩

12.0968

μB

其他信息

原型 ID

A5B6C6D11_2_spg1

分解产物

Co3O4 Co(OF)2 CoF2 LiF

计算时间

2023-05-12 00:20:09.737698

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: agm005283141).

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 agm005283141
data_agm005283141
_cell_length_a     5.87643
_cell_length_b     5.97564
_cell_length_c     9.97801
_cell_angle_alpha  97.31975
_cell_angle_beta   83.39030
_cell_angle_gamma  119.08773
_cell_volume       303.12336
_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 0.71870 0.33281 0.87156 1.00000
  Li2 Li 0.46711 0.59022 0.40027 1.00000
  Li3 Li 0.74526 0.28486 0.52720 1.00000
  Li4 Li 0.00327 0.03902 0.38173 1.00000
  Li5 Li 0.52201 0.53155 0.15442 1.00000
  Li6 Li 0.02440 0.01377 0.00093 1.00000
  Co1 Co 0.24317 0.79909 0.69054 1.00000
  Co2 Co 0.37236 0.67418 0.92689 1.00000
  Co3 Co 0.98093 0.51813 0.19112 1.00000
  Co4 Co 0.71757 0.79752 0.69180 1.00000
  Co5 Co 0.24498 0.32193 0.69423 1.00000
  Co6 Co 0.52385 0.06939 0.19185 1.00000
  O1 O 0.56075 0.52234 0.79808 1.00000
  O2 O 0.53687 0.95431 0.79385 1.00000
  O3 O 0.08815 0.52103 0.79459 1.00000
  O4 O 0.69933 0.34017 0.07688 1.00000
  O5 O 0.42842 0.65010 0.58833 1.00000
  F1 F 0.04349 0.96979 0.80048 1.00000
  F2 F 0.92327 0.64405 0.58424 1.00000
  F3 F 0.38917 0.10038 0.58339 1.00000
  F4 F 0.80250 0.70513 0.30476 1.00000
  F5 F 0.34162 0.24757 0.31098 1.00000
  F6 F 0.82367 0.22634 0.33039 1.00000
  F7 F 0.19365 0.84976 0.07006 1.00000
  F8 F 0.32447 0.72625 0.28554 1.00000
  F9 F 0.91459 0.09772 0.57447 1.00000
  F10 F 0.19849 0.37335 0.06369 1.00000
  F11 F 0.66793 0.84926 0.06775 1.00000

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