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Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005281343 · 空间群: P1 (#1)

基础信息

化学式
Li3V4(OF3)3
Alex-ID
agm005281343
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
252.58
ų
晶胞参数 a
5.8838
Å
晶胞参数 b
5.6423
Å
晶胞参数 c
9.2626
Å
α 角
103.72
°
β 角
84.23
°
γ 角
122.23
°

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
0.3415
eV/atom
形成能
-2.6996
eV/atom
校正后总能量
-121.1672
eV
原始总能量
-112.3323
eV

电子结构

间接带隙
1.1538
eV
直接带隙
1.1615
eV
费米能级态密度
-0.0225
总磁矩
10.0000
μB

其他信息

原型 ID

A3B3C4D9_9_spg1

分解产物

LiV3(OF3)2 V2O3 LiF

计算时间

2023-05-08 01:30:15.395438

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: agm005281343).

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 agm005281343
data_agm005281343
_cell_length_a     5.88384
_cell_length_b     5.64227
_cell_length_c     9.26262
_cell_angle_alpha  103.71619
_cell_angle_beta   84.23453
_cell_angle_gamma  122.22698
_cell_volume       252.58445
_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 0.70499 0.97840 0.87305 1.00000
  Li2 Li 0.53289 0.90134 0.56091 1.00000
  Li3 Li 0.01615 0.20031 0.38217 1.00000
  V1 V 0.20372 0.96359 0.04872 1.00000
  V2 V 0.66068 0.47448 0.25141 1.00000
  V3 V 0.93093 0.56150 0.64834 1.00000
  V4 V 0.19149 0.30719 0.72792 1.00000
  O1 O 0.82747 0.17562 0.70108 1.00000
  O2 O 0.30988 0.12448 0.28473 1.00000
  O3 O 0.27198 0.31940 0.21703 1.00000
  F1 F 0.72298 0.82864 0.39850 1.00000
  F2 F 0.63013 0.17411 0.05745 1.00000
  F3 F 0.60479 0.57198 0.76313 1.00000
  F4 F 0.25210 0.50608 0.55398 1.00000
  F5 F 0.80523 0.72908 0.11001 1.00000
  F6 F 0.21805 0.68177 0.85160 1.00000
  F7 F 0.22311 0.98628 0.60737 1.00000
  F8 F 0.08386 0.09566 0.89504 1.00000
  F9 F 0.82585 0.41694 0.41113 1.00000
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