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Si2Ag5F12

Alexandria ALEX

Alex-ID: agm005642633 · 空间群: C2/m (#12)

基础信息

化学式
Si2Ag5F12
Alex-ID
agm005642633
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
281.07
ų
晶胞参数 a
5.9152
Å
晶胞参数 b
5.9152
Å
晶胞参数 c
9.5868
Å
α 角
93.25
°
β 角
93.25
°
γ 角
57.10
°

组成

元素组成(原子分数)
组成信息
化学式
Si2Ag5F12
Si
2.00 · 10.5%
Ag
5.00 · 26.3%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.3219
eV/atom
形成能
-2.0733
eV/atom
校正后总能量
-81.5407
eV
原始总能量
-81.5407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.0264
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_362_spg12

分解产物

SiAg2F6 Ag

计算时间

2023-06-28 16:08:14.860084

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: agm005642633).

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 agm005642633
data_agm005642633
_cell_length_a     5.91522
_cell_length_b     5.91522
_cell_length_c     9.58676
_cell_angle_alpha  93.24859
_cell_angle_beta   93.24859
_cell_angle_gamma  57.10335
_cell_volume       281.06511
_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 0.75089 0.24911 0.00000 1.00000
  Si2 Si 0.24911 0.75089 0.00000 1.00000
  Ag1 Ag 0.65451 0.65451 0.57374 1.00000
  Ag2 Ag 0.79066 0.79066 0.31379 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.20934 0.20934 0.68621 1.00000
  Ag5 Ag 0.34549 0.34549 0.42626 1.00000
  F1 F 0.06769 0.06769 0.10067 1.00000
  F2 F 0.37536 0.87346 0.90740 1.00000
  F3 F 0.87346 0.37536 0.90740 1.00000
  F4 F 0.37208 0.89302 0.36681 1.00000
  F5 F 0.89302 0.37208 0.36681 1.00000
  F6 F 0.43237 0.43237 0.89931 1.00000
  F7 F 0.56763 0.56763 0.10069 1.00000
  F8 F 0.62792 0.10698 0.63319 1.00000
  F9 F 0.10698 0.62792 0.63319 1.00000
  F10 F 0.62464 0.12654 0.09260 1.00000
  F11 F 0.12654 0.62464 0.09260 1.00000
  F12 F 0.93231 0.93231 0.89933 1.00000
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