LiBF4

Alexandria ALEX

Alex-ID: agm005757647 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LiBF4

Alex-ID

agm005757647

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

259.04

Å³

晶胞参数 a

6.4235

晶胞参数 b

6.4235

晶胞参数 c

6.3906

α 角

82.64

β 角

82.64

γ 角

86.30

组成

元素组成（原子分数）

组成信息

化学式

LiBF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0250

eV/atom

形成能

-3.2443

eV/atom

校正后总能量

-134.9566

原始总能量

-134.9566

电子结构

间接带隙

8.5135

直接带隙

8.5359

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3094_spg12

分解产物

LiBF4

计算时间

2023-07-28 23:01:26.810913

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: agm005757647).

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 agm005757647
data_agm005757647
_cell_length_a     6.42346
_cell_length_b     6.42346
_cell_length_c     6.39060
_cell_angle_alpha  82.64191
_cell_angle_beta   82.64191
_cell_angle_gamma  86.29506
_cell_volume       259.04441
_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 0.78018 0.78018 0.38749 1.00000
  Li2 Li 0.21982 0.21982 0.61251 1.00000
  Li3 Li 0.79653 0.20347 1.00000 1.00000
  Li4 Li 0.20347 0.79653 0.00000 1.00000
  B1 B 0.27309 0.27309 0.09344 1.00000
  B2 B 0.72691 0.72691 0.90656 1.00000
  B3 B 0.74267 0.25733 0.50000 1.00000
  B4 B 0.25733 0.74267 0.50000 1.00000
  F1 F 0.51321 0.77836 0.96103 1.00000
  F2 F 0.22164 0.48679 0.03897 1.00000
  F3 F 0.48679 0.22164 0.03897 1.00000
  F4 F 0.77836 0.51321 0.96103 1.00000
  F5 F 0.20869 0.88109 0.66111 1.00000
  F6 F 0.11891 0.79131 0.33889 1.00000
  F7 F 0.79131 0.11891 0.33889 1.00000
  F8 F 0.88109 0.20869 0.66111 1.00000
  F9 F 0.15376 0.15376 0.97315 1.00000
  F10 F 0.84624 0.84624 0.02685 1.00000
  F11 F 0.78467 0.78467 0.68931 1.00000
  F12 F 0.21533 0.21533 0.31069 1.00000
  F13 F 0.53559 0.22742 0.59387 1.00000
  F14 F 0.46441 0.77258 0.40613 1.00000
  F15 F 0.77258 0.46441 0.40613 1.00000
  F16 F 0.22742 0.53559 0.59387 1.00000

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