LiVF4

Alexandria ALEX

Alex-ID: agm005248267 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiVF4

Alex-ID

agm005248267

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

278.50

Å³

晶胞参数 a

5.0438

晶胞参数 b

7.4085

晶胞参数 c

7.6271

α 角

77.74

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

0.0102

eV/atom

形成能

-3.2130

eV/atom

校正后总能量

-143.9710

原始总能量

-137.2430

电子结构

间接带隙

2.0668

直接带隙

2.0713

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4_27_spg14

分解产物

LiVF4

计算时间

2023-05-09 19:33:16.289458

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: agm005248267).

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 agm005248267
data_agm005248267
_cell_length_a     5.04376
_cell_length_b     7.40847
_cell_length_c     7.62713
_cell_angle_alpha  77.74418
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.50383
_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 0.25844 0.65783 0.64030 1.00000
  Li2 Li 0.24156 0.15783 0.64030 1.00000
  Li3 Li 0.75844 0.84217 0.35970 1.00000
  Li4 Li 0.74156 0.34217 0.35970 1.00000
  V1 V 0.74471 0.81604 0.81581 1.00000
  V2 V 0.75529 0.31604 0.81581 1.00000
  V3 V 0.24471 0.68396 0.18419 1.00000
  V4 V 0.25529 0.18396 0.18419 1.00000
  F1 F 0.06648 0.69586 0.94805 1.00000
  F2 F 0.43352 0.19586 0.94805 1.00000
  F3 F 0.58666 0.56585 0.80836 1.00000
  F4 F 0.42984 0.91519 0.69341 1.00000
  F5 F 0.91334 0.06585 0.80836 1.00000
  F6 F 0.07016 0.41519 0.69341 1.00000
  F7 F 0.92600 0.80426 0.59568 1.00000
  F8 F 0.57400 0.30426 0.59568 1.00000
  F9 F 0.42600 0.69574 0.40432 1.00000
  F10 F 0.07400 0.19574 0.40432 1.00000
  F11 F 0.92984 0.58481 0.30659 1.00000
  F12 F 0.08666 0.93415 0.19164 1.00000
  F13 F 0.57016 0.08481 0.30659 1.00000
  F14 F 0.41334 0.43415 0.19164 1.00000
  F15 F 0.56648 0.80414 0.05195 1.00000
  F16 F 0.93352 0.30414 0.05195 1.00000

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