LiV2OF5

Alexandria ALEX

Alex-ID: agm005219787 · 空间群: P3_1 (#144)

Alexandria Database API

基础信息

化学式

LiV2OF5

Alex-ID

agm005219787

元素数

位点数

空间群

P3_1 (#144)

晶系

trigonal

体积

329.71

Å³

晶胞参数 a

5.2607

晶胞参数 b

5.2607

晶胞参数 c

13.7568

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

0.0970

eV/atom

形成能

-3.0075

eV/atom

校正后总能量

-177.8383

原始总能量

-165.6394

电子结构

间接带隙

1.8776

直接带隙

1.8877

费米能级态密度

0.0000

总磁矩

12.0000

μB

其他信息

原型 ID

ABC2D5_101_spg144

分解产物

LiV3(OF3)2 LiVF4

计算时间

2023-05-11 01:24:27.861389

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: agm005219787).

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 agm005219787
data_agm005219787
_cell_length_a     5.26069
_cell_length_b     5.26069
_cell_length_c     13.75676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.70976
_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 0.99212 0.03879 0.67495 1.00000
  Li2 Li 0.96121 0.95333 0.00828 1.00000
  Li3 Li 0.04667 0.00788 0.34162 1.00000
  V1 V 0.33870 0.68261 0.49554 1.00000
  V2 V 0.34391 0.66130 0.16221 1.00000
  V3 V 0.31739 0.65609 0.82888 1.00000
  V4 V 0.65591 0.31687 0.49603 1.00000
  V5 V 0.66096 0.34409 0.16269 1.00000
  V6 V 0.68313 0.33904 0.82936 1.00000
  O1 O 0.00003 0.35811 0.76020 1.00000
  O2 O 0.35809 0.99997 0.42687 1.00000
  O3 O 0.64189 0.64191 0.09353 1.00000
  F1 F 0.99936 0.64088 0.24304 1.00000
  F2 F 0.00083 0.63819 0.57497 1.00000
  F3 F 0.99992 0.66618 0.91249 1.00000
  F4 F 0.99887 0.34612 0.08802 1.00000
  F5 F 0.00009 0.34452 0.42145 1.00000
  F6 F 0.35912 0.35848 0.57637 1.00000
  F7 F 0.33382 0.33374 0.24582 1.00000
  F8 F 0.36181 0.36264 0.90830 1.00000
  F9 F 0.34724 0.00113 0.75469 1.00000
  F10 F 0.34442 0.99991 0.08811 1.00000
  F11 F 0.65388 0.65276 0.42136 1.00000
  F12 F 0.65548 0.65558 0.75478 1.00000
  F13 F 0.64152 0.00064 0.90970 1.00000
  F14 F 0.63736 0.99917 0.24164 1.00000
  F15 F 0.66626 0.00008 0.57915 1.00000

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