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LiV2F5

Alexandria ALEX

Alex-ID: agm005231749 · 空间群: C2/c (#15)

基础信息

化学式
LiV2F5
Alex-ID
agm005231749
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
202.63
ų
晶胞参数 a
5.9940
Å
晶胞参数 b
5.9940
Å
晶胞参数 c
7.7452
Å
α 角
69.07
°
β 角
69.07
°
γ 角
52.55
°

组成

元素组成(原子分数)
组成信息
化学式
LiV2F5
Li
2.00 · 12.5%
V
4.00 · 25.0%
F
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0766
eV/atom
形成能
-2.9524
eV/atom
校正后总能量
-101.7461
eV
原始总能量
-95.0181
eV

电子结构

间接带隙
2.2080
eV
直接带隙
2.2080
eV
费米能级态密度
0.0000
总磁矩
12.0000
μB

其他信息

原型 ID

AB2C5_5_spg15

分解产物

VF2 LiF

计算时间

2023-05-07 04:47:14.915656

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: agm005231749).

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 agm005231749
data_agm005231749
_cell_length_a     5.99405
_cell_length_b     5.99405
_cell_length_c     7.74518
_cell_angle_alpha  69.06841
_cell_angle_beta   69.06841
_cell_angle_gamma  52.55040
_cell_volume       202.62681
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  V1 V 0.37131 0.38213 0.71375 1.00000
  V2 V 0.38213 0.37131 0.21375 1.00000
  V3 V 0.61787 0.62869 0.78625 1.00000
  V4 V 0.62869 0.61787 0.28625 1.00000
  F1 F 0.20808 0.79192 0.25000 1.00000
  F2 F 0.25825 0.57783 0.94427 1.00000
  F3 F 0.03791 0.33138 0.34964 1.00000
  F4 F 0.33138 0.03791 0.84964 1.00000
  F5 F 0.57783 0.25825 0.44427 1.00000
  F6 F 0.79192 0.20808 0.75000 1.00000
  F7 F 0.42217 0.74175 0.55573 1.00000
  F8 F 0.66862 0.96209 0.15036 1.00000
  F9 F 0.96209 0.66862 0.65036 1.00000
  F10 F 0.74175 0.42217 0.05573 1.00000
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