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SiOF2

Alexandria ALEX

Alex-ID: agm005704610 · 空间群: Pnna (#52)

基础信息

化学式
SiOF2
Alex-ID
agm005704610
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
339.28
ų
晶胞参数 a
4.9619
Å
晶胞参数 b
5.2608
Å
晶胞参数 c
12.9975
Å
α 角
90.03
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
SiOF2
Si
4.00 · 25.0%
O
4.00 · 25.0%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-3.4038
eV/atom
校正后总能量
-107.3493
eV
原始总能量
-104.5401
eV

电子结构

间接带隙
6.3671
eV
直接带隙
6.3671
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9484_spg52

分解产物

Si2O3F2 SiF4

计算时间

2023-07-14 17:42:17.550421

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: agm005704610).

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 agm005704610
data_agm005704610
_cell_length_a     4.96195
_cell_length_b     5.26081
_cell_length_c     12.99745
_cell_angle_alpha  90.03276
_cell_angle_beta   89.99832
_cell_angle_gamma  90.01302
_cell_volume       339.28365
_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 0.00040 0.25093 0.32001 1.00000
  Si2 Si 0.99960 0.74907 0.67999 1.00000
  Si3 Si 0.50040 0.24911 0.17993 1.00000
  Si4 Si 0.49960 0.75089 0.82007 1.00000
  O1 O 0.74973 0.65368 0.75030 1.00000
  O2 O 0.25027 0.34632 0.24970 1.00000
  O3 O 0.24983 0.84626 0.74974 1.00000
  O4 O 0.75017 0.15374 0.25026 1.00000
  F1 F 0.40392 0.01934 0.10982 1.00000
  F2 F 0.59608 0.98066 0.89018 1.00000
  F3 F 0.90411 0.48070 0.39013 1.00000
  F4 F 0.09589 0.51930 0.60987 1.00000
  F5 F 0.40277 0.52301 0.89100 1.00000
  F6 F 0.59723 0.47699 0.10900 1.00000
  F7 F 0.90295 0.97691 0.60905 1.00000
  F8 F 0.09705 0.02309 0.39095 1.00000
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