Si2Ag9NO11

Alexandria ALEX

Alex-ID: agm003229481 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Si2Ag9NO11

Alex-ID

agm003229481

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

338.28

Å³

晶胞参数 a

5.8450

晶胞参数 b

6.9375

晶胞参数 c

8.9444

α 角

107.44

β 角

97.82

γ 角

96.43

组成

元素组成（原子分数）

组成信息

化学式

Si2Ag9NO11

2.00 · 8.7%

9.00 · 39.1%

1.00 · 4.3%

11.00 · 47.8%

能量与稳定性

凸包上方能量

0.0272

eV/atom

形成能

-1.1525

eV/atom

校正后总能量

-125.5070

原始总能量

-117.7818

电子结构

间接带隙

0.2446

直接带隙

0.4067

费米能级态密度

2.6320

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C9D11_0_spg1

分解产物

Ag2O AgNO3 SiO2

计算时间

2021-12-10 17:10:12.277697

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: agm003229481).

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 agm003229481
data_agm003229481
_cell_length_a     5.84497
_cell_length_b     6.93748
_cell_length_c     8.94435
_cell_angle_alpha  107.44141
_cell_angle_beta   97.82234
_cell_angle_gamma  96.43452
_cell_volume       338.27976
_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
  Si1 Si 0.27558 0.67209 0.82225 1.00000
  Si2 Si 0.74737 0.32431 0.18309 1.00000
  Ag1 Ag 0.28429 0.54121 0.16064 1.00000
  Ag2 Ag 0.75300 0.47143 0.85797 1.00000
  Ag3 Ag 0.00904 0.69126 0.49015 1.00000
  Ag4 Ag 0.01601 0.28856 0.51766 1.00000
  Ag5 Ag 0.51027 0.50006 0.50263 1.00000
  Ag6 Ag 0.28302 0.19635 0.87160 1.00000
  Ag7 Ag 0.73087 0.80367 0.14876 1.00000
  Ag8 Ag 0.18203 0.03266 0.14199 1.00000
  Ag9 Ag 0.83590 0.96311 0.86235 1.00000
  N1 N 0.49997 0.00472 0.49206 1.00000
  O1 O 0.90374 0.17768 0.25740 1.00000
  O2 O 0.11762 0.81826 0.74789 1.00000
  O3 O 0.50153 0.33528 0.25747 1.00000
  O4 O 0.52164 0.66283 0.74856 1.00000
  O5 O 0.34593 0.77521 0.01849 1.00000
  O6 O 0.67591 0.22290 0.98662 1.00000
  O7 O 0.12164 0.43853 0.77692 1.00000
  O8 O 0.90207 0.55723 0.22939 1.00000
  O9 O 0.69989 0.95834 0.47023 1.00000
  O10 O 0.31682 0.90507 0.39175 1.00000
  O11 O 0.48077 0.15234 0.61180 1.00000

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