导航

HEAS Data Platform · 材料科学计算数据库

Li3V4(OF3)3

Alexandria ALEX

Alex-ID: agm005251672 · 空间群: P1 (#1)

基础信息

化学式
Li3V4(OF3)3
Alex-ID
agm005251672
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
216.38
ų
晶胞参数 a
5.1514
Å
晶胞参数 b
5.5633
Å
晶胞参数 c
9.0986
Å
α 角
71.56
°
β 角
105.74
°
γ 角
117.83
°

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
0.0902
eV/atom
形成能
-2.9509
eV/atom
校正后总能量
-125.9424
eV
原始总能量
-117.1075
eV

电子结构

间接带隙
1.3593
eV
直接带隙
1.3764
eV
费米能级态密度
-0.0013
总磁矩
8.0000
μB

其他信息

原型 ID

A3B3C4D9_6_spg1

分解产物

LiV3(OF3)2 V2O3 LiF

计算时间

2023-05-07 22:04:36.001001

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: agm005251672).

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 agm005251672
data_agm005251672
_cell_length_a     5.15136
_cell_length_b     5.56331
_cell_length_c     9.09861
_cell_angle_alpha  71.56436
_cell_angle_beta   105.73752
_cell_angle_gamma  117.82728
_cell_volume       216.37791
_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 0.57597 0.29395 0.86318 1.00000
  Li2 Li 0.79564 0.01416 0.59855 1.00000
  Li3 Li 0.06958 0.74118 0.35618 1.00000
  V1 V 0.98268 0.01645 0.00894 1.00000
  V2 V 0.75730 0.24746 0.24785 1.00000
  V3 V 0.53592 0.48377 0.50051 1.00000
  V4 V 0.21173 0.73444 0.74761 1.00000
  O1 O 0.79959 0.57225 0.69282 1.00000
  O2 O 0.80855 0.19878 0.05981 1.00000
  O3 O 0.71499 0.31724 0.43671 1.00000
  F1 F 0.79571 0.88095 0.38411 1.00000
  F2 F 0.77210 0.63978 0.13229 1.00000
  F3 F 0.66838 0.95732 0.80435 1.00000
  F4 F 0.33057 0.70371 0.55701 1.00000
  F5 F 0.30575 0.05213 0.20252 1.00000
  F6 F 0.25751 0.38227 0.87586 1.00000
  F7 F 0.23870 0.12022 0.62896 1.00000
  F8 F 0.19364 0.86232 0.92805 1.00000
  F9 F 0.20196 0.46562 0.31827 1.00000
获取直接链接