Li3VF6

Alexandria ALEX

Alex-ID: agm003224892 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li3VF6

Alex-ID

agm003224892

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

210.12

Å³

晶胞参数 a

5.1975

晶胞参数 b

5.1628

晶胞参数 c

9.3901

α 角

56.50

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li3VF6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0302

eV/atom

形成能

-3.1879

eV/atom

校正后总能量

-110.5239

原始总能量

-107.1599

电子结构

间接带隙

2.4082

直接带隙

2.4207

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB3C6_172_spg14

分解产物

Li3VF6

计算时间

2021-12-07 20:38:45.714128

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: agm003224892).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003224892
data_agm003224892
_cell_length_a     5.19753
_cell_length_b     5.16283
_cell_length_c     9.39015
_cell_angle_alpha  56.50046
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.11935
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.02751 0.72289 0.76889 1.00000
  Li3 Li 0.52751 0.27711 0.73111 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Li5 Li 0.47249 0.72289 0.26889 1.00000
  Li6 Li 0.97249 0.27711 0.23111 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.39810 0.63669 0.73121 1.00000
  F2 F 0.18554 0.92980 0.41067 1.00000
  F3 F 0.17643 0.27422 0.05393 1.00000
  F4 F 0.67643 0.72578 0.44607 1.00000
  F5 F 0.68554 0.07020 0.08933 1.00000
  F6 F 0.89810 0.36331 0.76879 1.00000
  F7 F 0.10190 0.63669 0.23121 1.00000
  F8 F 0.31446 0.92980 0.91067 1.00000
  F9 F 0.32357 0.27422 0.55393 1.00000
  F10 F 0.82357 0.72578 0.94607 1.00000
  F11 F 0.81446 0.07020 0.58933 1.00000
  F12 F 0.60190 0.36331 0.26879 1.00000

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