Li2V5O10

Alexandria ALEX

Alex-ID: agm005269138 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li2V5O10

Alex-ID

agm005269138

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

385.63

Å³

晶胞参数 a

6.4671

晶胞参数 b

8.0595

晶胞参数 c

8.3364

α 角

102.18

β 角

113.94

γ 角

90.95

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

0.0578

eV/atom

形成能

-2.4408

eV/atom

校正后总能量

-280.9942

原始总能量

-250.1284

电子结构

间接带隙

1.0638

直接带隙

1.0900

费米能级态密度

-0.0310

总磁矩

14.0000

μB

其他信息

原型 ID

A2B5C10_28_spg2

分解产物

Li3VO4 VO2 V3O5

计算时间

2024-10-18 07:55:51

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: agm005269138).

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 agm005269138
data_agm005269138
_cell_length_a     6.46709
_cell_length_b     8.05945
_cell_length_c     8.33638
_cell_angle_alpha  102.18207
_cell_angle_beta   113.93997
_cell_angle_gamma  90.94848
_cell_volume       385.63271
_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 0.57768 0.35822 0.40516 1.00000
  Li2 Li 0.07107 0.86917 0.39322 1.00000
  Li3 Li 0.42243 0.64170 0.59480 1.00000
  Li4 Li 0.92887 0.13091 0.60687 1.00000
  V1 V 0.75186 0.74806 0.99585 1.00000
  V2 V 0.42455 0.28495 0.68541 1.00000
  V3 V 0.91509 0.78322 0.68469 1.00000
  V4 V 0.57541 0.71505 0.31459 1.00000
  V5 V 0.08493 0.21677 0.31528 1.00000
  V6 V 0.24814 0.25193 0.00415 1.00000
  V7 V 0.77051 0.08157 0.89490 1.00000
  V8 V 0.27145 0.58199 0.88885 1.00000
  V9 V 0.22947 0.91843 0.10509 1.00000
  V10 V 0.72857 0.41802 0.11117 1.00000
  O1 O 0.06820 0.02113 0.86532 1.00000
  O2 O 0.56552 0.51734 0.86610 1.00000
  O3 O 0.93181 0.97887 0.13469 1.00000
  O4 O 0.43448 0.48267 0.13387 1.00000
  O5 O 0.17543 0.11426 0.51180 1.00000
  O6 O 0.68285 0.60605 0.50670 1.00000
  O7 O 0.82448 0.88580 0.48823 1.00000
  O8 O 0.31721 0.39392 0.49326 1.00000
  O9 O 0.52355 0.21132 0.93507 1.00000
  O10 O 0.02885 0.69850 0.93251 1.00000
  O11 O 0.47644 0.78869 0.06495 1.00000
  O12 O 0.97113 0.30150 0.06746 1.00000
  O13 O 0.33228 0.15965 0.22372 1.00000
  O14 O 0.84416 0.64037 0.21348 1.00000
  O15 O 0.66773 0.84033 0.77628 1.00000
  O16 O 0.15590 0.35965 0.78656 1.00000
  O17 O 0.66524 0.19148 0.67785 1.00000
  O18 O 0.17389 0.68986 0.69051 1.00000
  O19 O 0.33468 0.80849 0.32212 1.00000
  O20 O 0.82615 0.31015 0.30948 1.00000

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