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LiSbF5

Alexandria ALEX

Alex-ID: agm002157705 · 空间群: I-4 (#82)

基础信息

化学式
LiSbF5
Alex-ID
agm002157705
元素数
3
位点数
7
空间群
I-4 (#82)
晶系
tetragonal
体积
105.34
ų
晶胞参数 a
4.2477
Å
晶胞参数 b
5.4143
Å
晶胞参数 c
5.4142
Å
α 角
81.16
°
β 角
66.89
°
γ 角
66.90
°

组成

元素组成(原子分数)
组成信息
化学式
LiSbF5
Sb
1.00 · 14.3%
Li
1.00 · 14.3%
F
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.1148
eV/atom
形成能
-2.7671
eV/atom
校正后总能量
-32.5090
eV
原始总能量
-32.5089
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
1.0103
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_18_spg82

分解产物

LiSbF6 LiSb2F7 LiF

计算时间

2018-05-29 18:18:30

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: agm002157705).

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 agm002157705
data_agm002157705
_cell_length_a     4.24774
_cell_length_b     5.41434
_cell_length_c     5.41415
_cell_angle_alpha  81.15925
_cell_angle_beta   66.89352
_cell_angle_gamma  66.89592
_cell_volume       105.34325
_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
  Sb1 Sb 0.00010 0.99995 0.00002 1.00000
  Li1 Li 0.24969 0.49997 0.50006 1.00000
  F1 F 0.50007 0.99996 0.00007 1.00000
  F2 F 0.94744 0.78745 0.34529 1.00000
  F3 F 0.26538 0.65467 0.78728 1.00000
  F4 F 0.70732 0.34533 0.21273 1.00000
  F5 F 0.08022 0.21251 0.65473 1.00000
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