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Li2HF4

Alexandria ALEX

Alex-ID: agm095965990 · 空间群: P-1 (#2)

基础信息

化学式
Li2HF4
Alex-ID
agm095965990
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
73.03
ų
晶胞参数 a
3.0165
Å
晶胞参数 b
4.6940
Å
晶胞参数 c
5.4382
Å
α 角
86.73
°
β 角
84.08
°
γ 角
72.52
°

组成

元素组成(原子分数)
组成信息
化学式
Li2HF4
Li
2.00 · 28.6%
H
1.00 · 14.3%
F
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-2.4036
eV/atom
校正后总能量
-29.5749
eV
原始总能量
-29.5749
eV

电子结构

间接带隙
1.4093
eV
直接带隙
1.4193
eV
费米能级态密度
-0.0002
总磁矩
1.0405
μB

其他信息

原型 ID

AB2C4_154_spg12

分解产物

LiF3 LiHF2 LiF

计算时间

2025-04-12 03:47:02

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: agm095965990).

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 agm095965990
data_agm095965990
_cell_length_a     3.01652
_cell_length_b     4.69397
_cell_length_c     5.43820
_cell_angle_alpha  86.72990
_cell_angle_beta   84.07635
_cell_angle_gamma  72.52360
_cell_volume       73.02788
_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 0.81315 0.24558 0.83733 1.00000
  Li2 Li 0.18666 0.32568 0.30554 1.00000
  H1 H 0.50025 0.78564 0.07136 1.00000
  F1 F 0.63048 0.53520 0.12027 1.00000
  F2 F 0.37000 0.03609 0.02257 1.00000
  F3 F 0.74544 0.10813 0.50246 1.00000
  F4 F 0.25402 0.46368 0.64048 1.00000
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