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Li4V5O9F

Alexandria ALEX

Alex-ID: agm005278593 · 空间群: P1 (#1)

基础信息

化学式
Li4V5O9F
Alex-ID
agm005278593
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
271.08
ų
晶胞参数 a
5.5930
Å
晶胞参数 b
5.1364
Å
晶胞参数 c
11.9499
Å
α 角
82.80
°
β 角
124.71
°
γ 角
105.99
°

组成

元素组成(原子分数)
组成信息
化学式
Li4V5O9F
Li
4.00 · 21.1%
V
5.00 · 26.3%
O
9.00 · 47.4%
F
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.3154
eV/atom
形成能
-2.2298
eV/atom
校正后总能量
-141.6585
eV
原始总能量
-126.9279
eV

电子结构

间接带隙
1.1313
eV
直接带隙
1.1472
eV
费米能级态密度
-0.0140
总磁矩
1.9981
μB

其他信息

原型 ID

AB4C5D9_6_spg1

分解产物

LiVO2 V2O3 LiF

计算时间

2023-05-08 17:20:24.550551

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: agm005278593).

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 agm005278593
data_agm005278593
_cell_length_a     5.59304
_cell_length_b     5.13639
_cell_length_c     11.94989
_cell_angle_alpha  82.80333
_cell_angle_beta   124.70525
_cell_angle_gamma  105.99290
_cell_volume       271.08158
_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 0.58085 0.47927 0.14288 1.00000
  Li2 Li 0.06047 0.06190 0.19332 1.00000
  Li3 Li 0.29840 0.06916 0.49975 1.00000
  Li4 Li 0.57257 0.58929 0.68026 1.00000
  V1 V 0.16865 0.94912 0.95735 1.00000
  V2 V 0.63868 0.02992 0.29939 1.00000
  V3 V 0.85430 0.54219 0.50202 1.00000
  V4 V 0.15366 0.54462 0.37435 1.00000
  V5 V 0.41934 0.84591 0.80784 1.00000
  O1 O 0.54059 0.45310 0.52916 1.00000
  O2 O 0.25950 0.77883 0.62287 1.00000
  O3 O 0.30255 0.12661 0.11859 1.00000
  O4 O 0.35872 0.90237 0.35455 1.00000
  O5 O 0.77108 0.73768 0.86756 1.00000
  O6 O 0.90302 0.28762 0.22873 1.00000
  O7 O 0.25121 0.08585 0.82266 1.00000
  O8 O 0.96284 0.25412 0.46503 1.00000
  O9 O 0.80383 0.70761 0.33043 1.00000
  F1 F 0.47821 0.74126 0.00845 1.00000
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