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H6NF3

Alexandria ALEX

Alex-ID: agm005961869 · 空间群: C2 (#5)

基础信息

化学式
H6NF3
Alex-ID
agm005961869
元素数
3
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
96.15
ų
晶胞参数 a
5.1298
Å
晶胞参数 b
6.8182
Å
晶胞参数 c
5.0553
Å
α 角
140.83
°
β 角
120.53
°
γ 角
67.87
°

组成

元素组成(原子分数)
组成信息
化学式
H6NF3
H
6.00 · 60.0%
N
1.00 · 10.0%
F
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-1.4849
eV/atom
校正后总能量
-46.5012
eV
原始总能量
-46.5012
eV

电子结构

间接带隙
6.8765
eV
直接带隙
7.0995
eV
费米能级态密度
0.0000
总磁矩
0.1155
μB

其他信息

原型 ID

AB3C6_938_spg5

分解产物

H7NF4 H5NF2

计算时间

2023-07-10 10:50:21.526709

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: agm005961869).

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 agm005961869
data_agm005961869
_cell_length_a     5.12977
_cell_length_b     6.81822
_cell_length_c     5.05535
_cell_angle_alpha  140.82994
_cell_angle_beta   120.53331
_cell_angle_gamma  67.87149
_cell_volume       96.14648
_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 0.93178 0.18487 0.25904 1.00000
  H2 H 0.61833 0.63369 0.85889 1.00000
  H3 H 0.85743 0.81532 0.74138 1.00000
  H4 H 0.39344 0.36637 0.14110 1.00000
  H5 H 0.21898 0.93208 0.10983 1.00000
  H6 H 0.04064 0.06788 0.88985 1.00000
  N1 N 0.01224 0.00006 0.00003 1.00000
  F1 F 0.65969 0.50020 0.50049 1.00000
  F2 F 0.57322 0.74533 0.12488 1.00000
  F3 F 0.19420 0.25424 0.87446 1.00000
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