Li3V2(O2F)2

Alexandria ALEX

Alex-ID: agm003228024 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Li3V2(O2F)2

Alex-ID

agm003228024

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

242.29

Å³

晶胞参数 a

6.1031

晶胞参数 b

5.1386

晶胞参数 c

8.2182

α 角

109.93

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li3V2(O2F)2

6.00 · 27.3%

4.00 · 18.2%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0519

eV/atom

形成能

-2.6941

eV/atom

校正后总能量

-152.5745

原始总能量

-140.2282

电子结构

间接带隙

1.1177

直接带隙

1.1177

费米能级态密度

-0.0043

总磁矩

6.0000

μB

其他信息

原型 ID

A2B2C3D4_24_spg11

分解产物

V3O5 Li3VO4 V2O3 LiF

计算时间

2021-12-10 03:17:48.859496

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: agm003228024).

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 agm003228024
data_agm003228024
_cell_length_a     6.10306
_cell_length_b     5.13864
_cell_length_c     8.21818
_cell_angle_alpha  109.93380
_cell_angle_beta   89.99984
_cell_angle_gamma  90.00007
_cell_volume       242.29244
_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 0.00006 0.38848 0.61944 1.00000
  Li2 Li 0.99987 0.60396 0.38183 1.00000
  Li3 Li 0.25000 0.93315 0.61869 1.00000
  Li4 Li 0.49994 0.38849 0.61944 1.00000
  Li5 Li 0.50013 0.60396 0.38183 1.00000
  Li6 Li 0.75000 0.06105 0.38108 1.00000
  V1 V 0.99996 0.00273 0.99936 1.00000
  V2 V 0.25000 0.50477 0.00221 1.00000
  V3 V 0.50004 0.00273 0.99936 1.00000
  V4 V 0.75000 0.50172 0.99831 1.00000
  O1 O 0.00317 0.42021 0.13567 1.00000
  O2 O 0.99683 0.58511 0.86430 1.00000
  O3 O 0.25000 0.88831 0.12167 1.00000
  O4 O 0.25000 0.11633 0.86524 1.00000
  O5 O 0.49683 0.42021 0.13567 1.00000
  O6 O 0.50317 0.58511 0.86430 1.00000
  O7 O 0.75000 0.88970 0.13384 1.00000
  O8 O 0.75000 0.11791 0.87754 1.00000
  F1 F 0.99992 0.99640 0.49977 1.00000
  F2 F 0.25000 0.53652 0.51896 1.00000
  F3 F 0.50008 0.99640 0.49978 1.00000
  F4 F 0.75000 0.45674 0.48170 1.00000

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