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LiAg2Br3

Alexandria ALEX

Alex-ID: agm005602183 · 空间群: Cc (#9)

基础信息

化学式
LiAg2Br3
Alex-ID
agm005602183
元素数
3
位点数
12
空间群
Cc (#9)
晶系
monoclinic
体积
351.38
ų
晶胞参数 a
7.5559
Å
晶胞参数 b
7.5559
Å
晶胞参数 c
7.5524
Å
α 角
99.49
°
β 角
99.49
°
γ 角
120.27
°

组成

元素组成(原子分数)
组成信息
化学式
LiAg2Br3
Li
2.00 · 16.7%
Ag
4.00 · 33.3%
Br
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.7400
eV/atom
校正后总能量
-34.1494
eV
原始总能量
-34.1494
eV

电子结构

间接带隙
1.9507
eV
直接带隙
1.9507
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2356_spg9

分解产物

AgBr LiBr

计算时间

2023-08-22 10:20:12.721953

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: agm005602183).

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 agm005602183
data_agm005602183
_cell_length_a     7.55588
_cell_length_b     7.55588
_cell_length_c     7.55241
_cell_angle_alpha  99.49159
_cell_angle_beta   99.49158
_cell_angle_gamma  120.26888
_cell_volume       351.38263
_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 0.09442 0.93124 0.50913 1.00000
  Li2 Li 0.93124 0.09442 0.00913 1.00000
  Ag1 Ag 0.59400 0.42744 0.00787 1.00000
  Ag2 Ag 0.77068 0.25754 0.50630 1.00000
  Ag3 Ag 0.42744 0.59400 0.50787 1.00000
  Ag4 Ag 0.25754 0.77068 0.00630 1.00000
  Br1 Br 0.05418 0.19976 0.36846 1.00000
  Br2 Br 0.19976 0.05418 0.86846 1.00000
  Br3 Br 0.88903 0.37169 0.88897 1.00000
  Br4 Br 0.37169 0.88903 0.38897 1.00000
  Br5 Br 0.56686 0.73819 0.89054 1.00000
  Br6 Br 0.73819 0.56686 0.39054 1.00000
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