LiSi2(AgO)8

Alexandria ALEX

Alex-ID: agm005233161 · 空间群: P2 (#3)

Alexandria Database API

基础信息

化学式

LiSi2(AgO)8

Alex-ID

agm005233161

元素数

位点数

空间群

P2 (#3)

晶系

monoclinic

体积

291.67

Å³

晶胞参数 a

5.7872

晶胞参数 b

6.0911

晶胞参数 c

8.2908

α 角

93.62

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiSi2(AgO)8

1.00 · 5.3%

2.00 · 10.5%

8.00 · 42.1%

能量与稳定性

凸包上方能量

0.1368

eV/atom

形成能

-1.2647

eV/atom

校正后总能量

-99.2655

原始总能量

-93.6472

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.6199

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8D8_11_spg3

分解产物

Ag2O Li2Si2O5 SiO2 Ag

计算时间

2023-05-07 23:36:37.407757

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: agm005233161).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005233161
data_agm005233161
_cell_length_a     5.78715
_cell_length_b     6.09112
_cell_length_c     8.29083
_cell_angle_alpha  93.62433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.66944
_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 0.30293 0.00000 0.50000 1.00000
  Si1 Si 0.73309 0.00000 0.00000 1.00000
  Si2 Si 0.25880 0.50000 0.50000 1.00000
  Ag1 Ag 0.23942 0.15005 0.15702 1.00000
  Ag2 Ag 0.75786 0.65444 0.69681 1.00000
  Ag3 Ag 0.75786 0.34556 0.30319 1.00000
  Ag4 Ag 0.75466 0.81234 0.37661 1.00000
  Ag5 Ag 0.75466 0.18766 0.62339 1.00000
  Ag6 Ag 0.34601 0.66183 0.16110 1.00000
  Ag7 Ag 0.23942 0.84995 0.84298 1.00000
  Ag8 Ag 0.34601 0.33817 0.83890 1.00000
  O1 O 0.41383 0.72443 0.54993 1.00000
  O2 O 0.89434 0.99165 0.16502 1.00000
  O3 O 0.09853 0.44141 0.65915 1.00000
  O4 O 0.57293 0.77284 0.97470 1.00000
  O5 O 0.89434 0.00835 0.83498 1.00000
  O6 O 0.41383 0.27557 0.45007 1.00000
  O7 O 0.09853 0.55859 0.34085 1.00000
  O8 O 0.57293 0.22716 0.02530 1.00000

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