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HOF

Alexandria ALEX

Alex-ID: agm005622652 · 空间群: P1 (#1)

基础信息

化学式
HOF
Alex-ID
agm005622652
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
62.21
ų
晶胞参数 a
2.4220
Å
晶胞参数 b
2.9874
Å
晶胞参数 c
8.7270
Å
α 角
84.57
°
β 角
81.76
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
HOF
H
2.00 · 33.3%
O
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1111
eV/atom
形成能
-1.3645
eV/atom
校正后总能量
-27.4243
eV
原始总能量
-26.0197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1235
eV
费米能级态密度
1.4321
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10934_spg1

分解产物

HOF

计算时间

2023-06-19 10:27:38.380002

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: agm005622652).

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 agm005622652
data_agm005622652
_cell_length_a     2.42196
_cell_length_b     2.98744
_cell_length_c     8.72704
_cell_angle_alpha  84.57127
_cell_angle_beta   81.75839
_cell_angle_gamma  89.98604
_cell_volume       62.20590
_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 0.24339 0.01953 0.94468 1.00000
  H2 H 0.90118 0.37076 0.65031 1.00000
  O1 O 0.94337 0.03689 0.34782 1.00000
  O2 O 0.99482 0.36079 0.24819 1.00000
  F1 F 0.62783 0.92928 0.94608 1.00000
  F2 F 0.28617 0.46222 0.64957 1.00000
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