LiV2OF5

Alexandria ALEX

Alex-ID: agm005227049 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2OF5

Alex-ID

agm005227049

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

324.02

Å³

晶胞参数 a

5.5181

晶胞参数 b

7.6465

晶胞参数 c

8.8916

α 角

113.48

β 角

105.23

γ 角

95.07

组成

元素组成（原子分数）

组成信息

化学式

LiV2OF5

3.00 · 11.1%

6.00 · 22.2%

3.00 · 11.1%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0702

eV/atom

形成能

-3.0343

eV/atom

校正后总能量

-178.5623

原始总能量

-166.3635

电子结构

间接带隙

1.5725

直接带隙

1.6074

费米能级态密度

-0.0001

总磁矩

-12.0000

μB

其他信息

原型 ID

ABC2D5_419_spg1

分解产物

LiV3(OF3)2 LiVF4

计算时间

2023-05-11 03:06:23.114864

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: agm005227049).

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 agm005227049
data_agm005227049
_cell_length_a     5.51805
_cell_length_b     7.64648
_cell_length_c     8.89163
_cell_angle_alpha  113.48049
_cell_angle_beta   105.23461
_cell_angle_gamma  95.06924
_cell_volume       324.01555
_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 0.41604 0.27966 0.99318 1.00000
  Li2 Li 0.91133 0.52892 0.65324 1.00000
  Li3 Li 0.43084 0.79523 0.01502 1.00000
  V1 V 0.00305 0.99636 0.99007 1.00000
  V2 V 0.35507 0.33000 0.65588 1.00000
  V3 V 0.32263 0.84583 0.67304 1.00000
  V4 V 0.66138 0.17323 0.34418 1.00000
  V5 V 0.64345 0.66684 0.32422 1.00000
  V6 V 0.01878 0.50520 0.01370 1.00000
  O1 O 0.24547 0.99237 0.87530 1.00000
  O2 O 0.58507 0.33637 0.53960 1.00000
  O3 O 0.37263 0.61670 0.12126 1.00000
  F1 F 0.10525 0.34334 0.79779 1.00000
  F2 F 0.63528 0.36969 0.88215 1.00000
  F3 F 0.28186 0.05000 0.58413 1.00000
  F4 F 0.95036 0.69559 0.90307 1.00000
  F5 F 0.35911 0.62580 0.75969 1.00000
  F6 F 0.03511 0.31593 0.47161 1.00000
  F7 F 0.69576 0.95754 0.79208 1.00000
  F8 F 0.42554 0.67700 0.46924 1.00000
  F9 F 0.29527 0.01662 0.19218 1.00000
  F10 F 0.95336 0.70129 0.54091 1.00000
  F11 F 0.61400 0.36453 0.23521 1.00000
  F12 F 0.74754 0.99585 0.12208 1.00000
  F13 F 0.71236 0.95946 0.41249 1.00000
  F14 F 0.05686 0.28746 0.08378 1.00000
  F15 F 0.90842 0.66440 0.21158 1.00000

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