Li2V5O10

Alexandria ALEX

Alex-ID: agm005237741 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2V5O10

Alex-ID

agm005237741

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

387.72

Å³

晶胞参数 a

5.1941

晶胞参数 b

9.9379

晶胞参数 c

8.4046

α 角

68.25

β 角

93.91

γ 角

77.32

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

0.0593

eV/atom

形成能

-2.4393

eV/atom

校正后总能量

-280.9429

原始总能量

-250.0771

电子结构

间接带隙

0.8660

直接带隙

0.9116

费米能级态密度

-0.1173

总磁矩

14.0000

μB

其他信息

原型 ID

A2B5C10_30_spg2

分解产物

Li3VO4 VO2 V3O5

计算时间

2024-10-18 07:07:41

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: agm005237741).

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 agm005237741
data_agm005237741
_cell_length_a     5.19412
_cell_length_b     9.93792
_cell_length_c     8.40462
_cell_angle_alpha  68.24946
_cell_angle_beta   93.91278
_cell_angle_gamma  77.31690
_cell_volume       387.72279
_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 0.72723 0.46636 0.92595 1.00000
  Li2 Li 0.24766 0.97485 0.42426 1.00000
  Li3 Li 0.77274 0.03365 0.57405 1.00000
  Li4 Li 0.25235 0.52513 0.07573 1.00000
  V1 V 0.25000 0.75000 0.25000 1.00000
  V2 V 0.75000 0.25000 0.75000 1.00000
  V3 V 0.77993 0.34886 0.33721 1.00000
  V4 V 0.28922 0.85012 0.83314 1.00000
  V5 V 0.72007 0.15115 0.16279 1.00000
  V6 V 0.21078 0.64988 0.66686 1.00000
  V7 V 0.26571 0.42886 0.46999 1.00000
  V8 V 0.76788 0.92202 0.96695 1.00000
  V9 V 0.23429 0.07114 0.03000 1.00000
  V10 V 0.73213 0.57798 0.53305 1.00000
  O1 O 0.01008 0.03718 0.82327 1.00000
  O2 O 0.52077 0.54777 0.32940 1.00000
  O3 O 0.48992 0.46282 0.67673 1.00000
  O4 O 0.97925 0.95223 0.17061 1.00000
  O5 O 0.92270 0.14237 0.36050 1.00000
  O6 O 0.41229 0.64252 0.86527 1.00000
  O7 O 0.57731 0.35764 0.13950 1.00000
  O8 O 0.08769 0.85748 0.63474 1.00000
  O9 O 0.95017 0.37385 0.57930 1.00000
  O10 O 0.45804 0.85602 0.06881 1.00000
  O11 O 0.54983 0.12615 0.92069 1.00000
  O12 O 0.04196 0.64398 0.43120 1.00000
  O13 O 0.93032 0.24487 0.97245 1.00000
  O14 O 0.45779 0.74582 0.47524 1.00000
  O15 O 0.56968 0.25513 0.52755 1.00000
  O16 O 0.04220 0.75418 0.02476 1.00000
  O17 O 0.05207 0.42626 0.26589 1.00000
  O18 O 0.56344 0.92418 0.75921 1.00000
  O19 O 0.44793 0.07375 0.23410 1.00000
  O20 O 0.93656 0.57581 0.74079 1.00000

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