LiV2(OF)3

Alexandria ALEX

Alex-ID: agm005281164 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2(OF)3

Alex-ID

agm005281164

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

310.34

Å³

晶胞参数 a

5.0860

晶胞参数 b

5.1202

晶胞参数 c

13.5582

α 角

87.66

β 角

86.79

γ 角

61.70

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

0.0950

eV/atom

形成能

-2.7248

eV/atom

校正后总能量

-191.4302

原始总能量

-175.0176

电子结构

间接带隙

0.9556

直接带隙

0.9701

费米能级态密度

-0.0684

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 01:27:53.716321

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: agm005281164).

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 agm005281164
data_agm005281164
_cell_length_a     5.08602
_cell_length_b     5.12019
_cell_length_c     13.55820
_cell_angle_alpha  87.65882
_cell_angle_beta   86.79138
_cell_angle_gamma  61.69918
_cell_volume       310.34294
_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 0.66454 0.66536 0.87718 1.00000
  Li2 Li 0.95794 0.03266 0.21007 1.00000
  Li3 Li 0.32062 0.35065 0.54563 1.00000
  V1 V 0.67213 0.67575 0.66736 1.00000
  V2 V 0.62901 0.68818 0.16083 1.00000
  V3 V 0.03970 0.96604 0.00125 1.00000
  V4 V 0.38104 0.28741 0.82543 1.00000
  V5 V 0.30997 0.36883 0.33419 1.00000
  V6 V 0.02319 0.97868 0.49268 1.00000
  O1 O 0.93736 0.72092 0.58273 1.00000
  O2 O 0.73018 0.90834 0.08549 1.00000
  O3 O 0.61841 0.99941 0.75153 1.00000
  O4 O 0.58837 0.40067 0.24967 1.00000
  O5 O 0.44822 0.58743 0.75479 1.00000
  O6 O 0.29657 0.74294 0.08808 1.00000
  O7 O 0.25966 0.69061 0.41851 1.00000
  O8 O 0.27956 0.05061 0.91538 1.00000
  O9 O 0.09059 0.27700 0.42102 1.00000
  F1 F 0.01750 0.39541 0.75295 1.00000
  F2 F 0.92961 0.32135 0.08752 1.00000
  F3 F 0.70410 0.33398 0.57951 1.00000
  F4 F 0.33663 0.02271 0.24759 1.00000
  F5 F 0.66952 0.28397 0.92158 1.00000
  F6 F 0.32132 0.97129 0.58665 1.00000
  F7 F 0.65930 0.08426 0.42091 1.00000
  F8 F 0.04878 0.66153 0.91257 1.00000
  F9 F 0.96751 0.65346 0.25475 1.00000

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