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Li2V3CoO8

Alexandria ALEX

Alex-ID: agm005233397 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Li2V3CoO8
Alex-ID
agm005233397
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
147.95
ų
晶胞参数 a
5.9424
Å
晶胞参数 b
5.9424
Å
晶胞参数 c
5.9424
Å
α 角
59.87
°
β 角
59.87
°
γ 角
59.87
°

组成

元素组成（原子分数）
组成信息
化学式
Li2V3CoO8
Li
2.00 · 14.3%
V
3.00 · 21.4%
Co
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0216
eV/atom
形成能
-2.3090
eV/atom
校正后总能量
-110.2993
eV
原始总能量
-97.7610
eV

电子结构

间接带隙
1.3778
eV
直接带隙
1.5304
eV
费米能级态密度
-0.0003
总磁矩
5.9974
μB

其他信息

原型 ID

AB2C3D8_5_spg160

分解产物

V3O5 V2CoO4 V3(CoO4)2 Li3VO4

计算时间

2022-12-12 10:13:48.418451

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: agm005233397).

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 agm005233397
data_agm005233397
_cell_length_a     5.94237
_cell_length_b     5.94237
_cell_length_c     5.94237
_cell_angle_alpha  59.87284
_cell_angle_beta   59.87284
_cell_angle_gamma  59.87284
_cell_volume       147.94812
_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 0.87923 0.87923 0.87923 1.00000
  Li2 Li 0.49930 0.49930 0.49930 1.00000
  V1 V 0.50188 0.50188 0.99284 1.00000
  V2 V 0.50188 0.99284 0.50188 1.00000
  V3 V 0.99284 0.50188 0.50188 1.00000
  Co1 Co 0.11922 0.11922 0.11922 1.00000
  O1 O 0.74130 0.74130 0.74130 1.00000
  O2 O 0.28816 0.75215 0.75215 1.00000
  O3 O 0.75215 0.28816 0.75215 1.00000
  O4 O 0.75215 0.75215 0.28816 1.00000
  O5 O 0.25086 0.25086 0.71284 1.00000
  O6 O 0.25086 0.71284 0.25086 1.00000
  O7 O 0.71284 0.25086 0.25086 1.00000
  O8 O 0.25735 0.25735 0.25735 1.00000
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