LiVF4

Alexandria ALEX

Alex-ID: agm005239049 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

LiVF4

Alex-ID

agm005239049

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

291.17

Å³

晶胞参数 a

4.6553

晶胞参数 b

6.2440

晶胞参数 c

10.0172

α 角

90.00

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

LiVF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0492

eV/atom

形成能

-3.1740

eV/atom

校正后总能量

-143.0338

原始总能量

-136.3058

电子结构

间接带隙

2.0620

直接带隙

2.0620

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4_314_spg62

分解产物

LiVF4

计算时间

2023-05-09 19:56:32.875624

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: agm005239049).

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 agm005239049
data_agm005239049
_cell_length_a     4.65528
_cell_length_b     6.24395
_cell_length_c     10.01721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.17396
_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 0.97534 0.75000 0.27739 1.00000
  Li2 Li 0.52466 0.75000 0.77739 1.00000
  Li3 Li 0.47534 0.25000 0.22261 1.00000
  Li4 Li 0.02466 0.25000 0.72261 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  F1 F 0.76640 0.50913 0.84317 1.00000
  F2 F 0.26640 0.49087 0.65683 1.00000
  F3 F 0.79703 0.75000 0.08703 1.00000
  F4 F 0.70297 0.75000 0.58703 1.00000
  F5 F 0.27109 0.75000 0.42547 1.00000
  F6 F 0.22891 0.75000 0.92547 1.00000
  F7 F 0.73360 0.99087 0.34317 1.00000
  F8 F 0.76640 0.99087 0.84317 1.00000
  F9 F 0.23360 0.00913 0.15683 1.00000
  F10 F 0.26640 0.00913 0.65683 1.00000
  F11 F 0.77109 0.25000 0.07453 1.00000
  F12 F 0.72891 0.25000 0.57453 1.00000
  F13 F 0.29703 0.25000 0.41297 1.00000
  F14 F 0.20297 0.25000 0.91297 1.00000
  F15 F 0.73360 0.50913 0.34317 1.00000
  F16 F 0.23360 0.49087 0.15683 1.00000

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