Li6V(OF)3

Alexandria ALEX

Alex-ID: agm005290441 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li6V(OF)3

Alex-ID

agm005290441

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

261.26

Å³

晶胞参数 a

5.2295

晶胞参数 b

6.5937

晶胞参数 c

7.8941

α 角

89.67

β 角

92.16

γ 角

106.15

组成

元素组成（原子分数）

组成信息

化学式

Li6V(OF)3

12.00 · 46.2%

2.00 · 7.7%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1003

eV/atom

形成能

-2.5989

eV/atom

校正后总能量

-147.0467

原始总能量

-139.4690

电子结构

间接带隙

2.1055

直接带隙

2.1170

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C3D6_22_spg1

分解产物

LiVO2 LiF Li2O

计算时间

2023-05-10 14:34:44.878846

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: agm005290441).

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 agm005290441
data_agm005290441
_cell_length_a     5.22948
_cell_length_b     6.59368
_cell_length_c     7.89410
_cell_angle_alpha  89.66730
_cell_angle_beta   92.16426
_cell_angle_gamma  106.15428
_cell_volume       261.26317
_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 0.88773 0.08198 0.34072 1.00000
  Li2 Li 0.76276 0.66450 0.22019 1.00000
  Li3 Li 0.70540 0.17348 0.76117 1.00000
  Li4 Li 0.07289 0.45266 0.14154 1.00000
  Li5 Li 0.39624 0.80031 0.90835 1.00000
  Li6 Li 0.44346 0.32259 0.41328 1.00000
  Li7 Li 0.55812 0.67759 0.60268 1.00000
  Li8 Li 0.61593 0.19669 0.10517 1.00000
  Li9 Li 0.93254 0.54486 0.85315 1.00000
  Li10 Li 0.27992 0.35189 0.76195 1.00000
  Li11 Li 0.32646 0.83321 0.22901 1.00000
  Li12 Li 0.09435 0.91136 0.65560 1.00000
  V1 V 0.96608 0.49376 0.51109 1.00000
  V2 V 0.98190 0.99433 0.00888 1.00000
  O1 O 0.78326 0.36869 0.29755 1.00000
  O2 O 0.96344 0.27641 0.94312 1.00000
  O3 O 0.65172 0.41514 0.64457 1.00000
  O4 O 0.66564 0.91823 0.13746 1.00000
  O5 O 0.06798 0.72621 0.05080 1.00000
  O6 O 0.21560 0.64726 0.69226 1.00000
  F1 F 0.88551 0.78728 0.45051 1.00000
  F2 F 0.23552 0.11639 0.22771 1.00000
  F3 F 0.34253 0.07819 0.85446 1.00000
  F4 F 0.32507 0.57607 0.35361 1.00000
  F5 F 0.76168 0.88378 0.77896 1.00000
  F6 F 0.07825 0.20714 0.55622 1.00000

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