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Li3Co5OF11

Alexandria ALEX

Alex-ID: agm005226826 · 空间群: P1 (#1)

基础信息

化学式
Li3Co5OF11
Alex-ID
agm005226826
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
246.30
ų
晶胞参数 a
5.5715
Å
晶胞参数 b
5.6777
Å
晶胞参数 c
9.0846
Å
α 角
83.22
°
β 角
91.70
°
γ 角
120.27
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Co5OF11
Li
3.00 · 15.0%
Co
5.00 · 25.0%
O
1.00 · 5.0%
F
11.00 · 55.0%

能量与稳定性

凸包上方能量
0.1833
eV/atom
形成能
-2.3295
eV/atom
校正后总能量
-108.5338
eV
原始总能量
-98.4615
eV

电子结构

间接带隙
1.6307
eV
直接带隙
1.7018
eV
费米能级态密度
0.0000
总磁矩
11.0048
μB

其他信息

原型 ID

AB3C5D11_7_spg1

分解产物

CoO CoF2 LiF

计算时间

2023-05-08 06:59:19.999426

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: agm005226826).

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 agm005226826
data_agm005226826
_cell_length_a     5.57146
_cell_length_b     5.67769
_cell_length_c     9.08457
_cell_angle_alpha  83.21629
_cell_angle_beta   91.70382
_cell_angle_gamma  120.27261
_cell_volume       246.29880
_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 0.01640 0.81482 0.01208 1.00000
  Li2 Li 0.48134 0.74168 0.48042 1.00000
  Li3 Li 0.02778 0.33038 0.98178 1.00000
  Co1 Co 0.48622 0.32293 0.84438 1.00000
  Co2 Co 0.96721 0.23762 0.32089 1.00000
  Co3 Co 0.02360 0.88313 0.65684 1.00000
  Co4 Co 0.47811 0.76717 0.15380 1.00000
  Co5 Co 0.76718 0.30794 0.57921 1.00000
  O1 O 0.89078 0.07860 0.52277 1.00000
  F1 F 0.05996 0.11456 0.83104 1.00000
  F2 F 0.55789 0.02792 0.31123 1.00000
  F3 F 0.60099 0.53619 0.63152 1.00000
  F4 F 0.91698 0.56517 0.85009 1.00000
  F5 F 0.42844 0.03629 0.00885 1.00000
  F6 F 0.44442 0.55329 0.98017 1.00000
  F7 F 0.09603 0.65350 0.52020 1.00000
  F8 F 0.03335 0.52721 0.14847 1.00000
  F9 F 0.37614 0.47586 0.33324 1.00000
  F10 F 0.44155 0.02731 0.69769 1.00000
  F11 F 0.90563 0.99842 0.13533 1.00000
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