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LiV3O5F

Alexandria ALEX

Alex-ID: agm005246829 · 空间群: P1 (#1)

基础信息

化学式
LiV3O5F
Alex-ID
agm005246829
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
117.32
ų
晶胞参数 a
5.2157
Å
晶胞参数 b
5.5678
Å
晶胞参数 c
5.2157
Å
α 角
103.90
°
β 角
110.38
°
γ 角
113.21
°

组成

元素组成(原子分数)
组成信息
化学式
LiV3O5F
Li
1.00 · 10.0%
V
3.00 · 30.0%
O
5.00 · 50.0%
F
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
-2.4878
eV/atom
校正后总能量
-80.3594
eV
原始总能量
-71.8019
eV

电子结构

间接带隙
1.2127
eV
直接带隙
1.2289
eV
费米能级态密度
-0.0017
总磁矩
5.0000
μB

其他信息

原型 ID

ABC3D5_72_spg1

分解产物

V3O5 LiF

计算时间

2023-04-21 09:24:53.083164

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: agm005246829).

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 agm005246829
data_agm005246829
_cell_length_a     5.21572
_cell_length_b     5.56779
_cell_length_c     5.21567
_cell_angle_alpha  103.89734
_cell_angle_beta   110.37541
_cell_angle_gamma  113.20591
_cell_volume       117.31550
_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 0.09259 0.77134 0.44332 1.00000
  V1 V 0.68773 0.01749 0.35923 1.00000
  V2 V 0.81041 0.82128 0.86558 1.00000
  V3 V 0.33947 0.35422 0.16062 1.00000
  O1 O 0.44990 0.70782 0.51233 1.00000
  O2 O 0.64850 0.65231 0.10064 1.00000
  O3 O 0.88425 0.17035 0.12864 1.00000
  O4 O 0.25509 0.95857 0.15232 1.00000
  O5 O 0.05595 0.08852 0.71487 1.00000
  F1 F 0.77613 0.45810 0.56245 1.00000
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