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LiVF4

Alexandria ALEX

Alex-ID: agm005266336 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LiVF4
Alex-ID
agm005266336
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
160.09
ų
晶胞参数 a
6.6124
Å
晶胞参数 b
6.6124
Å
晶胞参数 c
6.6303
Å
α 角
73.53
°
β 角
73.53
°
γ 角
35.34
°

组成

元素组成（原子分数）
组成信息
化学式
LiVF4
Li
2.00 · 16.7%
V
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0341
eV/atom
形成能
-3.1891
eV/atom
校正后总能量
-71.6986
eV
原始总能量
-68.3346
eV

电子结构

间接带隙
2.1522
eV
直接带隙
2.1891
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC4_98_spg12

分解产物

LiVF4

计算时间

2023-04-21 15:45:39.463101

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: agm005266336).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005266336
data_agm005266336
_cell_length_a     6.61241
_cell_length_b     6.61241
_cell_length_c     6.63030
_cell_angle_alpha  73.53257
_cell_angle_beta   73.53257
_cell_angle_gamma  35.33771
_cell_volume       160.08599
_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 0.80232 0.80232 0.79557 1.00000
  Li2 Li 0.19768 0.19768 0.20443 1.00000
  V1 V 0.89017 0.89017 0.20553 1.00000
  V2 V 0.10983 0.10983 0.79447 1.00000
  F1 F 0.94368 0.94368 0.87515 1.00000
  F2 F 0.86019 0.86019 0.49779 1.00000
  F3 F 0.25432 0.25432 0.84074 1.00000
  F4 F 0.37687 0.37687 0.19556 1.00000
  F5 F 0.62313 0.62313 0.80444 1.00000
  F6 F 0.74568 0.74568 0.15926 1.00000
  F7 F 0.13981 0.13981 0.50221 1.00000
  F8 F 0.05632 0.05632 0.12485 1.00000
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