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Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005254593 · 空间群: P1 (#1)

基础信息

化学式
Li3V4(OF3)3
Alex-ID
agm005254593
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
217.36
ų
晶胞参数 a
5.2478
Å
晶胞参数 b
5.4991
Å
晶胞参数 c
9.1500
Å
α 角
69.73
°
β 角
105.76
°
γ 角
117.70
°

组成

元素组成(原子分数)
组成信息
化学式
Li3V4(OF3)3
Li
3.00 · 15.8%
V
4.00 · 21.1%
O
3.00 · 15.8%
F
9.00 · 47.4%

能量与稳定性

凸包上方能量
0.0950
eV/atom
形成能
-2.9461
eV/atom
校正后总能量
-125.8506
eV
原始总能量
-117.0158
eV

电子结构

间接带隙
1.3428
eV
直接带隙
1.3997
eV
费米能级态密度
-0.0013
总磁矩
8.0000
μB

其他信息

原型 ID

A3B3C4D9_8_spg1

分解产物

LiV3(OF3)2 V2O3 LiF

计算时间

2023-05-07 23:32:46.835868

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: agm005254593).

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 agm005254593
data_agm005254593
_cell_length_a     5.24777
_cell_length_b     5.49910
_cell_length_c     9.15002
_cell_angle_alpha  69.72904
_cell_angle_beta   105.76384
_cell_angle_gamma  117.69559
_cell_volume       217.36379
_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 0.92386 0.23480 0.65148 1.00000
  Li2 Li 0.20580 0.98481 0.40600 1.00000
  Li3 Li 0.31828 0.55883 0.10468 1.00000
  V1 V 0.00965 0.03486 0.99664 1.00000
  V2 V 0.73324 0.26398 0.25651 1.00000
  V3 V 0.50199 0.47767 0.49988 1.00000
  V4 V 0.26318 0.76354 0.75304 1.00000
  O1 O 0.53798 0.42940 0.30630 1.00000
  O2 O 0.50116 0.12125 0.61986 1.00000
  O3 O 0.05972 0.40058 0.88526 1.00000
  F1 F 0.95046 0.67668 0.55643 1.00000
  F2 F 0.96057 0.08764 0.20140 1.00000
  F3 F 0.00804 0.63681 0.12938 1.00000
  F4 F 0.48545 0.86976 0.37483 1.00000
  F5 F 0.43820 0.16865 0.06977 1.00000
  F6 F 0.43023 0.56899 0.67713 1.00000
  F7 F 0.57730 0.82772 0.95035 1.00000
  F8 F 0.04735 0.28862 0.45064 1.00000
  F9 F 0.05867 0.95465 0.80445 1.00000
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