LiV3O5F3

Alexandria ALEX

Alex-ID: agm005246685 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

LiV3O5F3

Alex-ID

agm005246685

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

258.29

Å³

晶胞参数 a

7.1976

晶胞参数 b

7.1976

晶胞参数 c

5.0895

α 角

89.15

β 角

89.15

γ 角

101.51

组成

元素组成（原子分数）

组成信息

化学式

LiV3O5F3

2.00 · 8.3%

6.00 · 25.0%

10.00 · 41.7%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0466

eV/atom

形成能

-2.6827

eV/atom

校正后总能量

-181.0304

原始总能量

-163.9155

电子结构

间接带隙

1.1471

直接带隙

1.1986

费米能级态密度

-0.0120

总磁矩

6.0000

μB

其他信息

原型 ID

AB3C3D5_0_spg9

分解产物

Li3VF6 V4O9 LiVF4 VO2

计算时间

2023-05-09 19:27:41.295559

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: agm005246685).

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 agm005246685
data_agm005246685
_cell_length_a     7.19759
_cell_length_b     7.19759
_cell_length_c     5.08946
_cell_angle_alpha  89.14580
_cell_angle_beta   89.14580
_cell_angle_gamma  101.51143
_cell_volume       258.28609
_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 0.16077 0.82940 0.25439 1.00000
  Li2 Li 0.82940 0.16077 0.75439 1.00000
  V1 V 0.19491 0.30748 0.26312 1.00000
  V2 V 0.30748 0.19491 0.76312 1.00000
  V3 V 0.68474 0.33071 0.22046 1.00000
  V4 V 0.33071 0.68474 0.72046 1.00000
  V5 V 0.66114 0.82501 0.21952 1.00000
  V6 V 0.82501 0.66114 0.71952 1.00000
  O1 O 0.19159 0.09295 0.43623 1.00000
  O2 O 0.09295 0.19159 0.93623 1.00000
  O3 O 0.43185 0.30929 0.08631 1.00000
  O4 O 0.30929 0.43185 0.58631 1.00000
  O5 O 0.68164 0.06375 0.12773 1.00000
  O6 O 0.06375 0.68164 0.62773 1.00000
  O7 O 0.42794 0.79739 0.43243 1.00000
  O8 O 0.79739 0.42794 0.93243 1.00000
  O9 O 0.69798 0.57657 0.40456 1.00000
  O10 O 0.57657 0.69798 0.90456 1.00000
  F1 F 0.20345 0.56759 0.08396 1.00000
  F2 F 0.56759 0.20345 0.58396 1.00000
  F3 F 0.92872 0.31450 0.40835 1.00000
  F4 F 0.31450 0.92872 0.90835 1.00000
  F5 F 0.91431 0.80632 0.06295 1.00000
  F6 F 0.80632 0.91431 0.56295 1.00000

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