LiV2OF5

Alexandria ALEX

Alex-ID: agm005239048 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiV2OF5

Alex-ID

agm005239048

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

302.04

Å³

晶胞参数 a

4.5833

晶胞参数 b

8.6985

晶胞参数 c

8.7378

α 角

119.88

β 角

89.93

γ 角

90.57

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

0.0559

eV/atom

形成能

-3.0486

eV/atom

校正后总能量

-178.9485

原始总能量

-166.7496

电子结构

间接带隙

1.6876

直接带隙

1.7017

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

ABC2D5_184_spg1

分解产物

LiV3(OF3)2 LiVF4

计算时间

2023-05-11 01:02:01.502731

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: agm005239048).

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 agm005239048
data_agm005239048
_cell_length_a     4.58329
_cell_length_b     8.69852
_cell_length_c     8.73776
_cell_angle_alpha  119.87722
_cell_angle_beta   89.93259
_cell_angle_gamma  90.56925
_cell_volume       302.03949
_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 0.52021 0.33748 0.67166 1.00000
  Li2 Li 0.00380 0.99878 0.99914 1.00000
  Li3 Li 0.49183 0.66843 0.33237 1.00000
  V1 V 0.98220 0.63901 0.99329 1.00000
  V2 V 0.51473 0.32654 0.99655 1.00000
  V3 V 0.01635 0.99187 0.65673 1.00000
  V4 V 0.47870 0.69316 0.68462 1.00000
  V5 V 0.51622 0.00707 0.31351 1.00000
  V6 V 0.98600 0.33392 0.34151 1.00000
  O1 O 0.74211 0.44021 0.90459 1.00000
  O2 O 0.23145 0.88423 0.75805 1.00000
  O3 O 0.76657 0.12485 0.23869 1.00000
  F1 F 0.75421 0.77098 0.88771 1.00000
  F2 F 0.25723 0.56217 0.79095 1.00000
  F3 F 0.73572 0.46465 0.56564 1.00000
  F4 F 0.26641 0.21537 0.77245 1.00000
  F5 F 0.76437 0.10582 0.88121 1.00000
  F6 F 0.26782 0.23135 0.44652 1.00000
  F7 F 0.74302 0.10120 0.54457 1.00000
  F8 F 0.73182 0.78386 0.55148 1.00000
  F9 F 0.26499 0.89612 0.43303 1.00000
  F10 F 0.25787 0.55593 0.45319 1.00000
  F11 F 0.74456 0.77468 0.21361 1.00000
  F12 F 0.23460 0.87742 0.11068 1.00000
  F13 F 0.73507 0.44394 0.23000 1.00000
  F14 F 0.25407 0.54270 0.11284 1.00000
  F15 F 0.23807 0.22835 0.11550 1.00000

获取直接链接