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Li(Y2Ag)2

Alexandria ALEX

Alex-ID: agm096206410 · 空间群: Cm (#8)

基础信息

化学式
Li(Y2Ag)2
Alex-ID
agm096206410
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
182.46
ų
晶胞参数 a
3.5983
Å
晶胞参数 b
6.6354
Å
晶胞参数 c
8.1485
Å
α 角
77.49
°
β 角
89.98
°
γ 角
105.73
°

组成

元素组成(原子分数)
组成信息
化学式
Li(Y2Ag)2
Li
1.00 · 14.3%
Y
4.00 · 57.1%
Ag
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.1201
eV/atom
校正后总能量
-34.3094
eV
原始总能量
-34.3094
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
8.4083
总磁矩
0.6698
μB

其他信息

原型 ID

AB2C4_690_spg12

分解产物

YAg Li Y

计算时间

2025-04-10 21:52:32

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: agm096206410).

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 agm096206410
data_agm096206410
_cell_length_a     3.59829
_cell_length_b     6.63544
_cell_length_c     8.14849
_cell_angle_alpha  77.49334
_cell_angle_beta   89.97791
_cell_angle_gamma  105.73014
_cell_volume       182.46366
_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 0.24269 0.84076 0.03836 1.00000
  Y1 Y 0.61823 0.59396 0.77912 1.00000
  Y2 Y 0.76909 0.89533 0.35751 1.00000
  Y3 Y 0.37197 0.10202 0.65392 1.00000
  Y4 Y 0.51165 0.38014 0.21633 1.00000
  Ag1 Ag 0.91780 0.19310 0.96452 1.00000
  Ag2 Ag 0.06856 0.49469 0.49025 1.00000
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