Li2V3O6

Alexandria ALEX

Alex-ID: agm005268459 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Li2V3O6

Alex-ID

agm005268459

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

228.83

Å³

晶胞参数 a

5.1769

晶胞参数 b

5.1769

晶胞参数 c

10.0747

α 角

84.57

β 角

84.57

γ 角

120.32

组成

元素组成（原子分数）

组成信息

化学式

Li2V3O6

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0530

eV/atom

形成能

-2.4377

eV/atom

校正后总能量

-175.4949

原始总能量

-156.9754

电子结构

间接带隙

0.6792

直接带隙

0.7490

费米能级态密度

-0.2027

总磁矩

10.0000

μB

其他信息

原型 ID

A2B3C6_499_spg5

分解产物

Li3VO4 V2O3 LiVO2

计算时间

2023-05-08 23:17:34.960109

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: agm005268459).

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 agm005268459
data_agm005268459
_cell_length_a     5.17690
_cell_length_b     5.17690
_cell_length_c     10.07470
_cell_angle_alpha  84.57340
_cell_angle_beta   84.57340
_cell_angle_gamma  120.31716
_cell_volume       228.83212
_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 0.17673 0.34318 0.25035 1.00000
  Li2 Li 0.65682 0.82327 0.74965 1.00000
  Li3 Li 0.32090 0.16619 0.75064 1.00000
  Li4 Li 0.83381 0.67910 0.24936 1.00000
  V1 V 0.75200 0.24800 0.50000 1.00000
  V2 V 0.08881 0.91119 0.50000 1.00000
  V3 V 0.41963 0.58037 0.50000 1.00000
  V4 V 0.24857 0.75143 0.00000 1.00000
  V5 V 0.58396 0.41604 0.00000 1.00000
  V6 V 0.91346 0.08654 0.00000 1.00000
  O1 O 0.59454 0.09716 0.89147 1.00000
  O2 O 0.12443 0.60913 0.39315 1.00000
  O3 O 0.90284 0.40546 0.10853 1.00000
  O4 O 0.39087 0.87557 0.60685 1.00000
  O5 O 0.29711 0.46194 0.89189 1.00000
  O6 O 0.79713 0.94699 0.39178 1.00000
  O7 O 0.95991 0.80007 0.89154 1.00000
  O8 O 0.45825 0.31141 0.38935 1.00000
  O9 O 0.53806 0.70289 0.10811 1.00000
  O10 O 0.05301 0.20287 0.60822 1.00000
  O11 O 0.19993 0.04009 0.10846 1.00000
  O12 O 0.68859 0.54175 0.61065 1.00000

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