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LiAg2F4

Alexandria ALEX

Alex-ID: agm003446567 · 空间群: P2_1/m (#11)

基础信息

化学式
LiAg2F4
Alex-ID
agm003446567
元素数
3
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
206.19
ų
晶胞参数 a
5.8011
Å
晶胞参数 b
6.0630
Å
晶胞参数 c
6.4084
Å
α 角
90.00
°
β 角
113.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiAg2F4
Li
2.00 · 14.3%
Ag
4.00 · 28.6%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0812
eV/atom
形成能
-1.8061
eV/atom
校正后总能量
-51.8819
eV
原始总能量
-51.8819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
7.8022
总磁矩
1.1024
μB

其他信息

原型 ID

AB2C4_1184_spg11

分解产物

Ag2F3 LiF

计算时间

2022-02-17 23:07:06.295232

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: agm003446567).

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 agm003446567
data_agm003446567
_cell_length_a     5.80112
_cell_length_b     6.06300
_cell_length_c     6.40836
_cell_angle_alpha  90.00000
_cell_angle_beta   113.82617
_cell_angle_gamma  90.00000
_cell_volume       206.18647
_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 0.14410 0.75000 0.14800 1.00000
  Li2 Li 0.85590 0.25000 0.85200 1.00000
  Ag1 Ag 0.51685 0.75000 0.98730 1.00000
  Ag2 Ag 0.48315 0.25000 0.01270 1.00000
  Ag3 Ag 0.26214 0.25000 0.45983 1.00000
  Ag4 Ag 0.73786 0.75000 0.54017 1.00000
  F1 F 0.39138 0.51615 0.25064 1.00000
  F2 F 0.11213 0.75000 0.82585 1.00000
  F3 F 0.88787 0.25000 0.17415 1.00000
  F4 F 0.39138 0.98385 0.25064 1.00000
  F5 F 0.10579 0.25000 0.74540 1.00000
  F6 F 0.60862 0.01615 0.74936 1.00000
  F7 F 0.60862 0.48385 0.74936 1.00000
  F8 F 0.89421 0.75000 0.25460 1.00000
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