LiV2(OF)3

Alexandria ALEX

Alex-ID: agm005280070 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2(OF)3

Alex-ID

agm005280070

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

309.06

Å³

晶胞参数 a

5.1145

晶胞参数 b

5.1162

晶胞参数 c

13.5458

α 角

89.94

β 角

91.09

γ 角

119.29

组成

元素组成（原子分数）

组成信息

化学式

LiV2(OF)3

3.00 · 11.1%

6.00 · 22.2%

9.00 · 33.3%

能量与稳定性

凸包上方能量

0.0889

eV/atom

形成能

-2.7309

eV/atom

校正后总能量

-191.5950

原始总能量

-175.1824

电子结构

间接带隙

0.8675

直接带隙

0.8675

费米能级态密度

-0.0624

总磁矩

6.0000

μB

其他信息

原型 ID

AB2C3D3_42_spg1

分解产物

Li3VF6 V4O9 LiVF4

计算时间

2023-05-11 01:51:22.841731

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: agm005280070).

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 agm005280070
data_agm005280070
_cell_length_a     5.11453
_cell_length_b     5.11615
_cell_length_c     13.54575
_cell_angle_alpha  89.93637
_cell_angle_beta   91.09215
_cell_angle_gamma  119.29086
_cell_volume       309.06074
_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 0.35098 0.68461 0.96428 1.00000
  Li2 Li 0.98693 0.00712 0.29501 1.00000
  Li3 Li 0.66377 0.31886 0.62543 1.00000
  V1 V 0.01931 0.96623 0.51215 1.00000
  V2 V 0.31917 0.72439 0.17735 1.00000
  V3 V 0.33935 0.61731 0.66709 1.00000
  V4 V 0.68016 0.35586 0.33324 1.00000
  V5 V 0.63421 0.30954 0.84522 1.00000
  V6 V 0.01038 0.02235 0.99950 1.00000
  O1 O 0.24620 0.94993 0.07885 1.00000
  O2 O 0.04914 0.70472 0.58487 1.00000
  O3 O 0.00351 0.63324 0.24528 1.00000
  O4 O 0.58557 0.57452 0.74467 1.00000
  O5 O 0.75636 0.65720 0.41037 1.00000
  O6 O 0.29308 0.32434 0.57539 1.00000
  O7 O 0.34867 0.29544 0.91470 1.00000
  O8 O 0.72989 0.05020 0.91654 1.00000
  O9 O 0.62206 0.02851 0.24862 1.00000
  F1 F 0.66879 0.94760 0.58313 1.00000
  F2 F 0.97327 0.36963 0.74250 1.00000
  F3 F 0.64485 0.74540 0.07938 1.00000
  F4 F 0.07702 0.37822 0.07416 1.00000
  F5 F 0.97007 0.66488 0.91284 1.00000
  F6 F 0.36780 0.39069 0.25091 1.00000
  F7 F 0.33016 0.05049 0.41152 1.00000
  F8 F 0.39888 0.99292 0.74651 1.00000
  F9 F 0.94193 0.24084 0.41169 1.00000

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