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LiPF

Alexandria ALEX

Alex-ID: agm002093290 · 空间群: P-3m1 (#164)

基础信息

化学式
LiPF
Alex-ID
agm002093290
元素数
3
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
91.78
ų
晶胞参数 a
3.2671
Å
晶胞参数 b
3.2672
Å
晶胞参数 c
9.9280
Å
α 角
89.59
°
β 角
89.57
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
LiPF
Li
2.00 · 33.3%
P
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-2.0564
eV/atom
校正后总能量
-29.8267
eV
原始总能量
-29.8267
eV

电子结构

间接带隙
1.9454
eV
直接带隙
2.2992
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1498_spg156

分解产物

P LiF

计算时间

2021-11-10 22:51:36.289349

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: agm002093290).

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 agm002093290
data_agm002093290
_cell_length_a     3.26715
_cell_length_b     3.26721
_cell_length_c     9.92802
_cell_angle_alpha  89.58680
_cell_angle_beta   89.57279
_cell_angle_gamma  60.01029
_cell_volume       91.78436
_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 0.90227 0.14845 0.42464 1.00000
  Li2 Li 0.57331 0.81938 0.22665 1.00000
  P1 P 0.90821 0.14790 0.76638 1.00000
  P2 P 0.57298 0.81277 0.89066 1.00000
  F1 F 0.56907 0.81503 0.43323 1.00000
  F2 F 0.90667 0.15262 0.21832 1.00000
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