LiV2OF5

Alexandria ALEX

Alex-ID: agm005228142 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

LiV2OF5

Alex-ID

agm005228142

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

301.86

Å³

晶胞参数 a

8.7250

晶胞参数 b

8.7250

晶胞参数 c

4.5786

α 角

90.00

β 角

90.00

γ 角

120.00

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

0.0582

eV/atom

形成能

-3.0463

eV/atom

校正后总能量

-178.8871

原始总能量

-166.6882

电子结构

间接带隙

1.7105

直接带隙

1.7174

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 00:46:49.213319

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: agm005228142).

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 agm005228142
data_agm005228142
_cell_length_a     8.72503
_cell_length_b     8.72503
_cell_length_c     4.57861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       301.85508
_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 0.33333 0.66667 0.49722 1.00000
  Li2 Li 0.00000 0.00000 0.96434 1.00000
  Li3 Li 0.66667 0.33333 0.48142 1.00000
  V1 V 0.00648 0.66461 0.98833 1.00000
  V2 V 0.00748 0.31343 0.51784 1.00000
  V3 V 0.33539 0.34187 0.98833 1.00000
  V4 V 0.30595 0.99252 0.51784 1.00000
  V5 V 0.68657 0.69405 0.51784 1.00000
  V6 V 0.65813 0.99352 0.98833 1.00000
  O1 O 0.11204 0.87141 0.76499 1.00000
  O2 O 0.12859 0.24063 0.76499 1.00000
  O3 O 0.75937 0.88796 0.76499 1.00000
  F1 F 0.21426 0.76916 0.26556 1.00000
  F2 F 0.10912 0.54363 0.73877 1.00000
  F3 F 0.43451 0.89088 0.73877 1.00000
  F4 F 0.23084 0.44510 0.26556 1.00000
  F5 F 0.55490 0.78574 0.26556 1.00000
  F6 F 0.22766 0.11503 0.23944 1.00000
  F7 F 0.45637 0.56549 0.73877 1.00000
  F8 F 0.44385 0.22720 0.74077 1.00000
  F9 F 0.55732 0.45998 0.26329 1.00000
  F10 F 0.54002 0.09734 0.26329 1.00000
  F11 F 0.78335 0.55615 0.74077 1.00000
  F12 F 0.88737 0.77234 0.23944 1.00000
  F13 F 0.77280 0.21665 0.74077 1.00000
  F14 F 0.90266 0.44268 0.26329 1.00000
  F15 F 0.88497 0.11263 0.23944 1.00000

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