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Li3AgCl4

Alexandria ALEX

Alex-ID: agm017392608 · 空间群: I-42m (#121)

基础信息

化学式
Li3AgCl4
Alex-ID
agm017392608
元素数
3
位点数
8
空间群
I-42m (#121)
晶系
tetragonal
体积
180.69
ų
晶胞参数 a
6.9290
Å
晶胞参数 b
6.9290
Å
晶胞参数 c
6.9290
Å
α 角
131.88
°
β 角
131.88
°
γ 角
70.41
°

组成

元素组成(原子分数)
组成信息
化学式
Li3AgCl4
Li
3.00 · 37.5%
Ag
1.00 · 12.5%
Cl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-1.7741
eV/atom
校正后总能量
-27.8011
eV
原始总能量
-27.8011
eV

电子结构

间接带隙
3.6340
eV
直接带隙
3.6610
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C4_1_spg121

分解产物

Li3AgCl4

计算时间

2024-11-07 21:09:00.533945

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: agm017392608).

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 agm017392608
data_agm017392608
_cell_length_a     6.92898
_cell_length_b     6.92898
_cell_length_c     6.92898
_cell_angle_alpha  131.88462
_cell_angle_beta   131.88462
_cell_angle_gamma  70.41132
_cell_volume       180.68658
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Li3 Li 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.39979 0.86538 0.00000 1.00000
  Cl2 Cl 0.86538 0.39979 0.00000 1.00000
  Cl3 Cl 0.13462 0.13462 0.53441 1.00000
  Cl4 Cl 0.60021 0.60021 0.46559 1.00000
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