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HF2

Alexandria ALEX

Alex-ID: agm005541380 · 空间群: C2/m (#12)

基础信息

化学式
HF2
Alex-ID
agm005541380
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
67.28
ų
晶胞参数 a
3.4051
Å
晶胞参数 b
8.3333
Å
晶胞参数 c
3.1195
Å
α 角
78.44
°
β 角
97.70
°
γ 角
129.12
°

组成

元素组成(原子分数)
组成信息
化学式
HF2
H
2.00 · 33.3%
F
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1501
eV/atom
形成能
-1.1876
eV/atom
校正后总能量
-19.2874
eV
原始总能量
-19.2874
eV

电子结构

间接带隙
0.7425
eV
直接带隙
0.7841
eV
费米能级态密度
-0.0350
总磁矩
2.0009
μB

其他信息

原型 ID

AB2_3439_spg12

分解产物

HF8 HF

计算时间

2023-05-28 12:00:17.835054

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: agm005541380).

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 agm005541380
data_agm005541380
_cell_length_a     3.40515
_cell_length_b     8.33333
_cell_length_c     3.11948
_cell_angle_alpha  78.43797
_cell_angle_beta   97.69915
_cell_angle_gamma  129.11562
_cell_volume       67.28282
_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 0.61217 0.91595 0.62428 1.00000
  H2 H 0.61460 0.41533 0.61764 1.00000
  F1 F 0.62147 0.82982 0.38122 1.00000
  F2 F 0.60288 0.00203 0.86677 1.00000
  F3 F 0.62625 0.33001 0.37523 1.00000
  F4 F 0.60252 0.50081 0.86086 1.00000
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