Li2V5O10

Alexandria ALEX

Alex-ID: agm005227528 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2V5O10

Alex-ID

agm005227528

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

386.10

Å³

晶胞参数 a

5.1305

晶胞参数 b

10.2105

晶胞参数 c

8.2291

α 角

68.66

β 角

87.02

γ 角

103.42

组成

元素组成（原子分数）

组成信息

化学式

Li2V5O10

4.00 · 11.8%

10.00 · 29.4%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.0579

eV/atom

形成能

-2.4408

eV/atom

校正后总能量

-280.9916

原始总能量

-250.1258

电子结构

间接带隙

1.0515

直接带隙

1.0515

费米能级态密度

-0.0424

总磁矩

14.0000

μB

其他信息

原型 ID

A2B5C10_29_spg2

分解产物

Li3VO4 VO2 V3O5

计算时间

2024-10-18 07:06:43

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: agm005227528).

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 agm005227528
data_agm005227528
_cell_length_a     5.13051
_cell_length_b     10.21046
_cell_length_c     8.22913
_cell_angle_alpha  68.65622
_cell_angle_beta   87.02008
_cell_angle_gamma  103.41952
_cell_volume       386.09745
_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 0.63367 0.09281 0.30717 1.00000
  Li2 Li 0.13807 0.59578 0.79959 1.00000
  Li3 Li 0.36638 0.90720 0.69271 1.00000
  Li4 Li 0.86190 0.40421 0.20047 1.00000
  V1 V 0.00001 0.50000 0.49999 1.00000
  V2 V 0.49998 1.00000 0.00000 1.00000
  V3 V 0.28967 0.27843 0.40900 1.00000
  V4 V 0.79582 0.77299 0.91076 1.00000
  V5 V 0.71034 0.72156 0.59100 1.00000
  V6 V 0.20418 0.22702 0.08924 1.00000
  V7 V 0.06208 0.10064 0.78972 1.00000
  V8 V 0.55903 0.60200 0.29250 1.00000
  V9 V 0.93792 0.89936 0.21029 1.00000
  V10 V 0.44098 0.39800 0.70750 1.00000
  O1 O 0.62570 0.40637 0.46104 1.00000
  O2 O 0.12696 0.90778 0.95916 1.00000
  O3 O 0.37433 0.59363 0.53895 1.00000
  O4 O 0.87300 0.09222 0.04087 1.00000
  O5 O 0.99787 0.21699 0.28989 1.00000
  O6 O 0.50398 0.72528 0.78399 1.00000
  O7 O 0.00213 0.78301 0.71012 1.00000
  O8 O 0.49602 0.27471 0.21601 1.00000
  O9 O 0.09426 0.30176 0.63474 1.00000
  O10 O 0.60871 0.81354 0.12128 1.00000
  O11 O 0.90575 0.69824 0.36526 1.00000
  O12 O 0.39127 0.18646 0.87874 1.00000
  O13 O 0.27373 0.00611 0.21110 1.00000
  O14 O 0.79545 0.52534 0.69670 1.00000
  O15 O 0.72625 0.99388 0.78891 1.00000
  O16 O 0.20456 0.47466 0.30329 1.00000
  O17 O 0.27224 0.10327 0.58862 1.00000
  O18 O 0.77424 0.60204 0.07883 1.00000
  O19 O 0.72773 0.89672 0.41139 1.00000
  O20 O 0.22579 0.39797 0.92116 1.00000

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