H9O3F

Alexandria ALEX

Alex-ID: agm005995002 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

H9O3F

Alex-ID

agm005995002

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

284.47

Å³

晶胞参数 a

9.7917

晶胞参数 b

7.2846

晶胞参数 c

7.3436

α 角

56.87

β 角

48.19

γ 角

47.77

组成

元素组成（原子分数）

组成信息

化学式

H9O3F

18.00 · 69.2%

6.00 · 23.1%

2.00 · 7.7%

能量与稳定性

凸包上方能量

0.0172

eV/atom

形成能

-1.2675

eV/atom

校正后总能量

-123.8608

原始总能量

-119.6470

电子结构

间接带隙

6.4115

直接带隙

6.4142

费米能级态密度

0.0000

总磁矩

0.1731

μB

其他信息

原型 ID

AB3C9_125_spg9

分解产物

H7O2F H2O

计算时间

2023-07-11 12:30:46.261627

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: agm005995002).

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 agm005995002
data_agm005995002
_cell_length_a     9.79166
_cell_length_b     7.28460
_cell_length_c     7.34356
_cell_angle_alpha  56.86916
_cell_angle_beta   48.19071
_cell_angle_gamma  47.77475
_cell_volume       284.47038
_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 0.25174 0.26786 0.41896 1.00000
  H2 H 0.06147 0.76786 0.91896 1.00000
  H3 H 0.71191 0.39635 0.67762 1.00000
  H4 H 0.21411 0.89636 0.17762 1.00000
  H5 H 0.16091 0.97041 0.71391 1.00000
  H6 H 0.15479 0.47042 0.21391 1.00000
  H7 H 0.60508 0.25318 0.35723 1.00000
  H8 H 0.78447 0.75316 0.85726 1.00000
  H9 H 0.68051 0.15956 0.27338 1.00000
  H10 H 0.88655 0.65957 0.77339 1.00000
  H11 H 0.50908 0.82658 0.61080 1.00000
  H12 H 0.05354 0.32657 0.11080 1.00000
  H13 H 0.24513 0.56194 0.27214 1.00000
  H14 H 0.92084 0.06193 0.77211 1.00000
  H15 H 0.85753 0.20547 0.49808 1.00000
  H16 H 0.43889 0.70548 0.99807 1.00000
  H17 H 0.94207 0.23892 0.10822 1.00000
  H18 H 0.71076 0.73894 0.60822 1.00000
  O1 O 0.60518 0.69512 0.68778 1.00000
  O2 O 0.01191 0.19511 0.18778 1.00000
  O3 O 0.02407 0.95607 0.84843 1.00000
  O4 O 0.17145 0.45608 0.34844 1.00000
  O5 O 0.78226 0.21499 0.67585 1.00000
  O6 O 0.32687 0.71500 0.17583 1.00000
  F1 F 0.11766 0.51102 0.03544 1.00000
  F2 F 0.33588 0.01102 0.53545 1.00000

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