Li3VO3F

Alexandria ALEX

Alex-ID: agm005235939 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li3VO3F

Alex-ID

agm005235939

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

295.61

Å³

晶胞参数 a

7.2695

晶胞参数 b

7.1949

晶胞参数 c

7.2754

α 角

109.20

β 角

109.55

γ 角

108.91

组成

元素组成（原子分数）

组成信息

化学式

Li3VO3F

12.00 · 37.5%

4.00 · 12.5%

12.00 · 37.5%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.1299

eV/atom

形成能

-2.5313

eV/atom

校正后总能量

-205.6238

原始总能量

-190.4683

电子结构

间接带隙

0.9363

直接带隙

0.9831

费米能级态密度

-0.1169

总磁矩

4.0000

μB

其他信息

原型 ID

ABC3D3_120_spg1

分解产物

Li3VO4 LiVO2 LiF

计算时间

2024-10-17 18:10:16

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: agm005235939).

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 agm005235939
data_agm005235939
_cell_length_a     7.26950
_cell_length_b     7.19489
_cell_length_c     7.27537
_cell_angle_alpha  109.20179
_cell_angle_beta   109.55195
_cell_angle_gamma  108.90646
_cell_volume       295.61416
_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 0.25571 0.75891 0.27574 1.00000
  Li2 Li 0.71368 0.73505 0.75411 1.00000
  Li3 Li 0.52779 0.78321 0.01890 1.00000
  Li4 Li 0.50903 0.97418 0.73993 1.00000
  Li5 Li 0.52747 0.24586 0.51696 1.00000
  Li6 Li 0.98366 0.49417 0.73408 1.00000
  Li7 Li 0.76816 0.24119 0.26070 1.00000
  Li8 Li 0.75734 0.98946 0.50784 1.00000
  Li9 Li 0.24769 0.50331 0.49265 1.00000
  Li10 Li 0.76571 0.51458 0.01323 1.00000
  Li11 Li 0.95782 0.97470 0.23698 1.00000
  Li12 Li 0.99449 0.73378 0.48058 1.00000
  V1 V 0.51449 0.52885 0.27004 1.00000
  V2 V 0.96361 0.24181 0.00003 1.00000
  V3 V 0.22805 0.96340 0.99835 1.00000
  V4 V 0.24284 0.26041 0.72072 1.00000
  O1 O 0.01196 0.24818 0.51382 1.00000
  O2 O 0.00473 0.48066 0.23743 1.00000
  O3 O 0.48084 0.46757 0.74879 1.00000
  O4 O 0.75766 0.00823 0.99971 1.00000
  O5 O 0.74178 0.73649 0.25228 1.00000
  O6 O 0.24424 0.78598 0.77337 1.00000
  O7 O 0.24645 0.24700 0.20202 1.00000
  O8 O 0.77445 0.24470 0.76443 1.00000
  O9 O 0.46715 0.01123 0.22377 1.00000
  O10 O 0.05362 0.04662 0.78105 1.00000
  O11 O 0.49755 0.73707 0.49327 1.00000
  O12 O 0.01028 0.76752 0.99598 1.00000
  F1 F 0.25831 0.50910 0.98957 1.00000
  F2 F 0.49763 0.26211 0.99909 1.00000
  F3 F 0.24967 0.00820 0.50203 1.00000
  F4 F 0.74613 0.49650 0.50254 1.00000

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