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Li4V4(OF3)3

Alexandria ALEX

Alex-ID: agm005219081 · 空间群: P1 (#1)

基础信息

化学式
Li4V4(OF3)3
Alex-ID
agm005219081
元素数
4
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
251.24
ų
晶胞参数 a
5.8590
Å
晶胞参数 b
5.3582
Å
晶胞参数 c
9.3150
Å
α 角
96.78
°
β 角
89.48
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
Li4V4(OF3)3
Li
4.00 · 20.0%
V
4.00 · 20.0%
O
3.00 · 15.0%
F
9.00 · 45.0%

能量与稳定性

凸包上方能量
0.1681
eV/atom
形成能
-2.8293
eV/atom
校正后总能量
-128.3746
eV
原始总能量
-119.5397
eV

电子结构

间接带隙
1.2861
eV
直接带隙
1.3232
eV
费米能级态密度
-0.0019
总磁矩
9.0000
μB

其他信息

原型 ID

A3B4C4D9_1_spg1

分解产物

LiV3(OF3)2 V2O3 VF2 LiF

计算时间

2023-05-08 08:19:04.918480

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: agm005219081).

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 agm005219081
data_agm005219081
_cell_length_a     5.85899
_cell_length_b     5.35819
_cell_length_c     9.31500
_cell_angle_alpha  96.78440
_cell_angle_beta   89.47568
_cell_angle_gamma  119.92863
_cell_volume       251.23864
_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 0.22130 0.52731 0.16216 1.00000
  Li2 Li 0.73584 0.85962 0.38543 1.00000
  Li3 Li 0.87818 0.44039 0.42848 1.00000
  Li4 Li 0.66547 0.44052 0.99140 1.00000
  V1 V 0.29816 0.96466 0.60853 1.00000
  V2 V 0.13380 0.01397 0.93258 1.00000
  V3 V 0.27191 0.07864 0.26981 1.00000
  V4 V 0.68525 0.95466 0.75531 1.00000
  O1 O 0.43907 0.12021 0.81554 1.00000
  O2 O 0.34342 0.26770 0.09465 1.00000
  O3 O 0.09335 0.87456 0.43292 1.00000
  F1 F 0.56254 0.43679 0.38319 1.00000
  F2 F 0.02579 0.25300 0.30134 1.00000
  F3 F 0.68968 0.11641 0.55358 1.00000
  F4 F 0.03409 0.29306 0.85909 1.00000
  F5 F 0.03503 0.70430 0.09838 1.00000
  F6 F 0.73006 0.80515 0.94601 1.00000
  F7 F 0.94493 0.79116 0.70995 1.00000
  F8 F 0.48820 0.89136 0.25506 1.00000
  F9 F 0.33916 0.62741 0.63181 1.00000
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