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Li2AsF6

Alexandria ALEX

Alex-ID: agm097801441 · 空间群: Amm2 (#38)

基础信息

化学式
Li2AsF6
Alex-ID
agm097801441
元素数
3
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
135.22
ų
晶胞参数 a
3.9528
Å
晶胞参数 b
3.9533
Å
晶胞参数 c
8.6534
Å
α 角
89.85
°
β 角
89.85
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
Li2AsF6
Li
2.00 · 22.2%
As
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2426
eV/atom
形成能
-2.5789
eV/atom
校正后总能量
-40.2105
eV
原始总能量
-40.2105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0714
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3908_spg2

分解产物

LiAsF6 AsF3 LiF

计算时间

2025-04-07 00:46:21

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: agm097801441).

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 agm097801441
data_agm097801441
_cell_length_a     3.95284
_cell_length_b     3.95328
_cell_length_c     8.65339
_cell_angle_alpha  89.84970
_cell_angle_beta   89.84665
_cell_angle_gamma  90.11993
_cell_volume       135.22243
_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 0.10233 0.10451 0.25018 1.00000
  Li2 Li 0.59960 0.60221 0.25125 1.00000
  As1 As 0.51664 0.51484 0.74953 1.00000
  F1 F 0.51694 0.51533 0.95865 1.00000
  F2 F 0.51955 0.51771 0.54035 1.00000
  F3 F 0.51983 0.02212 0.74948 1.00000
  F4 F 0.60221 0.10122 0.25050 1.00000
  F5 F 0.02412 0.51740 0.74945 1.00000
  F6 F 0.09878 0.60466 0.25061 1.00000
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