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H2NF6

Alexandria ALEX

Alex-ID: agm005759244 · 空间群: C2/c (#15)

基础信息

化学式
H2NF6
Alex-ID
agm005759244
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
219.80
ų
晶胞参数 a
7.4019
Å
晶胞参数 b
7.4019
Å
晶胞参数 c
4.3129
Å
α 角
75.40
°
β 角
75.40
°
γ 角
92.56
°

组成

元素组成(原子分数)
组成信息
化学式
H2NF6
H
4.00 · 22.2%
N
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0705
eV/atom
形成能
-1.1992
eV/atom
校正后总能量
-67.4964
eV
原始总能量
-67.4964
eV

电子结构

间接带隙
1.0371
eV
直接带隙
1.0371
eV
费米能级态密度
-0.0211
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C6_1187_spg15

分解产物

HF8 NF3 HF

计算时间

2023-07-14 11:37:42.708442

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: agm005759244).

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 agm005759244
data_agm005759244
_cell_length_a     7.40193
_cell_length_b     7.40193
_cell_length_c     4.31288
_cell_angle_alpha  75.39889
_cell_angle_beta   75.39889
_cell_angle_gamma  92.56211
_cell_volume       219.79711
_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 0.35558 0.33826 0.46080 1.00000
  H2 H 0.66174 0.64442 0.03920 1.00000
  H3 H 0.64442 0.66174 0.53920 1.00000
  H4 H 0.33826 0.35558 0.96080 1.00000
  N1 N 0.79446 0.20554 0.25000 1.00000
  N2 N 0.20554 0.79446 0.75000 1.00000
  F1 F 0.29240 0.39657 0.16754 1.00000
  F2 F 0.60343 0.70760 0.33246 1.00000
  F3 F 0.70760 0.60343 0.83246 1.00000
  F4 F 0.39657 0.29240 0.66754 1.00000
  F5 F 0.13860 0.62311 0.61553 1.00000
  F6 F 0.37689 0.86140 0.88447 1.00000
  F7 F 0.86140 0.37689 0.38447 1.00000
  F8 F 0.62311 0.13860 0.11553 1.00000
  F9 F 0.20410 0.94849 0.49900 1.00000
  F10 F 0.05151 0.79590 0.00100 1.00000
  F11 F 0.79590 0.05151 0.50100 1.00000
  F12 F 0.94849 0.20410 0.99900 1.00000
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