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Li2Ag2F5

Alexandria ALEX

Alex-ID: agm005566252 · 空间群: C2/m (#12)

基础信息

化学式
Li2Ag2F5
Alex-ID
agm005566252
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
120.59
ų
晶胞参数 a
3.5979
Å
晶胞参数 b
6.4901
Å
晶胞参数 c
6.1181
Å
α 角
117.32
°
β 角
90.00
°
γ 角
106.09
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ag2F5
Li
2.00 · 22.2%
Ag
2.00 · 22.2%
F
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0560
eV/atom
形成能
-2.1179
eV/atom
校正后总能量
-35.6944
eV
原始总能量
-35.6944
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
5.2930
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_214_spg12

分解产物

Ag2F3 LiF

计算时间

2023-06-02 22:28:49.633505

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: agm005566252).

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 agm005566252
data_agm005566252
_cell_length_a     3.59792
_cell_length_b     6.49015
_cell_length_c     6.11809
_cell_angle_alpha  117.32143
_cell_angle_beta   89.99938
_cell_angle_gamma  106.09213
_cell_volume       120.59170
_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 0.17046 0.34093 0.84772 1.00000
  Li2 Li 0.82954 0.65907 0.15228 1.00000
  Ag1 Ag 0.40705 0.81411 0.72693 1.00000
  Ag2 Ag 0.59295 0.18589 0.27307 1.00000
  F1 F 0.34685 0.69369 0.07553 1.00000
  F2 F 0.65315 0.30631 0.92447 1.00000
  F3 F 0.15059 0.30117 0.51919 1.00000
  F4 F 0.84941 0.69883 0.48081 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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