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CsLi4F8

Alexandria ALEX

Alex-ID: agm097356236 · 空间群: Cm (#8)

基础信息

化学式
CsLi4F8
Alex-ID
agm097356236
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
187.15
ų
晶胞参数 a
3.8573
Å
晶胞参数 b
7.9390
Å
晶胞参数 c
7.1615
Å
α 角
63.44
°
β 角
89.92
°
γ 角
105.50
°

组成

元素组成(原子分数)
组成信息
化学式
CsLi4F8
Cs
1.00 · 7.7%
Li
4.00 · 30.8%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-2.4777
eV/atom
校正后总能量
-52.0863
eV
原始总能量
-52.0863
eV

电子结构

间接带隙
1.2987
eV
直接带隙
1.4153
eV
费米能级态密度
-0.0006
总磁矩
1.0917
μB

其他信息

原型 ID

AB4C8_1926_spg8

分解产物

CsF3 CsF5 LiF

计算时间

2025-06-16 10:48:36

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: agm097356236).

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 agm097356236
data_agm097356236
_cell_length_a     3.85727
_cell_length_b     7.93896
_cell_length_c     7.16148
_cell_angle_alpha  63.43811
_cell_angle_beta   89.91904
_cell_angle_gamma  105.49996
_cell_volume       187.15378
_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
  Cs1 Cs 0.42648 0.90516 0.00817 1.00000
  Li1 Li 0.11633 0.38119 0.77124 1.00000
  Li2 Li 0.59078 0.34335 0.06316 1.00000
  Li3 Li 0.59136 0.34460 0.51588 1.00000
  Li4 Li 0.98088 0.16061 0.38074 1.00000
  F1 F 0.03599 0.24663 0.07365 1.00000
  F2 F 0.76542 0.61136 0.29552 1.00000
  F3 F 0.55976 0.67722 0.62379 1.00000
  F4 F 0.03658 0.24799 0.60119 1.00000
  F5 F 0.51384 0.89005 0.51696 1.00000
  F6 F 0.49316 0.18826 0.36694 1.00000
  F7 F 0.62411 0.39339 0.76517 1.00000
  F8 F 0.76532 0.61018 0.01760 1.00000
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