LiVOF3

Alexandria ALEX

Alex-ID: agm005261377 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiVOF3

Alex-ID

agm005261377

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

255.09

Å³

晶胞参数 a

4.7966

晶胞参数 b

4.5043

晶胞参数 c

12.6004

α 角

69.56

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiVOF3

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

-2.9733

eV/atom

校正后总能量

-152.3680

原始总能量

-142.8308

电子结构

间接带隙

1.8481

直接带隙

1.8533

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3_858_spg14

分解产物

Li2VF6 Li3VF6 V4O9 LiVF4

计算时间

2023-05-09 19:36:59.079537

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: agm005261377).

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 agm005261377
data_agm005261377
_cell_length_a     4.79662
_cell_length_b     4.50431
_cell_length_c     12.60044
_cell_angle_alpha  69.55681
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.09197
_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 0.74587 0.95230 0.05697 1.00000
  Li2 Li 0.25413 0.04770 0.94303 1.00000
  Li3 Li 0.75413 0.95230 0.55697 1.00000
  Li4 Li 0.24587 0.04770 0.44303 1.00000
  V1 V 0.28179 0.34655 0.68145 1.00000
  V2 V 0.71821 0.65345 0.31855 1.00000
  V3 V 0.78179 0.65345 0.81855 1.00000
  V4 V 0.21821 0.34655 0.18145 1.00000
  O1 O 0.05874 0.43461 0.80244 1.00000
  O2 O 0.55874 0.56539 0.69756 1.00000
  O3 O 0.44126 0.43461 0.30244 1.00000
  O4 O 0.94126 0.56539 0.19756 1.00000
  F1 F 0.56269 0.04285 0.19573 1.00000
  F2 F 0.09073 0.18502 0.06843 1.00000
  F3 F 0.58462 0.32681 0.93252 1.00000
  F4 F 0.08462 0.67319 0.56748 1.00000
  F5 F 0.59073 0.81498 0.43157 1.00000
  F6 F 0.06269 0.95715 0.30427 1.00000
  F7 F 0.93731 0.04285 0.69573 1.00000
  F8 F 0.91538 0.32681 0.43252 1.00000
  F9 F 0.40927 0.18502 0.56843 1.00000
  F10 F 0.41538 0.67319 0.06748 1.00000
  F11 F 0.90927 0.81498 0.93157 1.00000
  F12 F 0.43731 0.95715 0.80427 1.00000

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