HSO3F

Alexandria ALEX

Alex-ID: agm005229839 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

HSO3F

Alex-ID

agm005229839

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

365.03

Å³

晶胞参数 a

5.5116

晶胞参数 b

7.0566

晶胞参数 c

9.3856

α 角

90.00

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

HSO3F

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.5599

eV/atom

形成能

-1.3012

eV/atom

校正后总能量

-125.8779

原始总能量

-114.7966

电子结构

间接带隙

2.8272

直接带隙

2.8304

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_850_spg62

分解产物

S(OF)2 H2SO4

计算时间

2023-05-09 16:59:37.693039

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: agm005229839).

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 agm005229839
data_agm005229839
_cell_length_a     5.51160
_cell_length_b     7.05657
_cell_length_c     9.38558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       365.03322
_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
  H1 H 0.25073 0.65941 0.74440 1.00000
  H2 H 0.24927 0.34059 0.24440 1.00000
  H3 H 0.75073 0.84059 0.25560 1.00000
  H4 H 0.74927 0.15941 0.75560 1.00000
  S1 S 0.74960 0.49247 0.08543 1.00000
  S2 S 0.75040 0.50753 0.58543 1.00000
  S3 S 0.24960 0.00753 0.91457 1.00000
  S4 S 0.25040 0.99247 0.41457 1.00000
  O1 O 0.74872 0.05777 0.83105 1.00000
  O2 O 0.75128 0.94223 0.33105 1.00000
  O3 O 0.24872 0.44223 0.16895 1.00000
  O4 O 0.25128 0.55777 0.66895 1.00000
  O5 O 0.74999 0.42714 0.93902 1.00000
  O6 O 0.75001 0.57286 0.43902 1.00000
  O7 O 0.24999 0.07286 0.06098 1.00000
  O8 O 0.25001 0.92714 0.56098 1.00000
  O9 O 0.74978 0.69777 0.10440 1.00000
  O10 O 0.75022 0.30223 0.60440 1.00000
  O11 O 0.24978 0.80223 0.89560 1.00000
  O12 O 0.25022 0.19777 0.39560 1.00000
  F1 F 0.24889 0.60707 0.26246 1.00000
  F2 F 0.25111 0.39293 0.76246 1.00000
  F3 F 0.74889 0.89293 0.73754 1.00000
  F4 F 0.75111 0.10707 0.23754 1.00000

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