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HO2F3

Alexandria ALEX

Alex-ID: agm005694814 · 空间群: C2/c (#15)

基础信息

化学式
HO2F3
Alex-ID
agm005694814
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
154.81
ų
晶胞参数 a
2.8839
Å
晶胞参数 b
5.2435
Å
晶胞参数 c
11.0343
Å
α 角
69.55
°
β 角
97.51
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HO2F3
H
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.8659
eV/atom
形成能
-0.2423
eV/atom
校正后总能量
-37.7435
eV
原始总能量
-34.9343
eV

电子结构

间接带隙
0.6790
eV
直接带隙
0.6790
eV
费米能级态密度
-0.1945
总磁矩
12.0592
μB

其他信息

原型 ID

AB2C3_1988_spg15

分解产物

OF HF

计算时间

2023-07-10 19:57:46.197309

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: agm005694814).

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 agm005694814
data_agm005694814
_cell_length_a     2.88385
_cell_length_b     5.24350
_cell_length_c     11.03427
_cell_angle_alpha  69.54611
_cell_angle_beta   97.50877
_cell_angle_gamma  90.00001
_cell_volume       154.80691
_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 0.38447 0.25000 1.00000 1.00000
  H2 H 0.61553 0.75000 0.00000 1.00000
  O1 O 0.06538 0.24249 0.62916 1.00000
  O2 O 0.56378 0.74249 0.62916 1.00000
  O3 O 0.43622 0.25751 0.37084 1.00000
  O4 O 0.93462 0.75751 0.37084 1.00000
  F1 F 0.28597 0.75000 0.00000 1.00000
  F2 F 0.71403 0.25000 1.00000 1.00000
  F3 F 0.62032 0.99312 0.73813 1.00000
  F4 F 0.88218 0.50688 0.26187 1.00000
  F5 F 0.11782 0.49312 0.73813 1.00000
  F6 F 0.37968 0.00688 0.26187 1.00000
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