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H6NF2

Alexandria ALEX

Alex-ID: agm003488076 · Space group: C2/m (#12)

Basic Information

Formula
H6NF2
Alex-ID
agm003488076
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
63.93
ų
Cell a
2.9057
Å
Cell b
5.1562
Å
Cell c
5.1562
Å
α angle
63.59
°
β angle
71.04
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6NF2
H
6.00 · 66.7%
N
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.6363
eV/atom
Formation energy
-0.6039
eV/atom
Corrected total energy
-35.6667
eV
Raw total energy
-35.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1372
eV
DOS at Fermi level
1.1745
Total magnetisation
0.1601
μB

Additional Information

Prototype ID

AB2C6_1277_spg12

Decomposition

H5NF2 H7NF2

Computed at

2022-02-24 21:05:58.058328

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003488076).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003488076
data_agm003488076
_cell_length_a     2.90566
_cell_length_b     5.15623
_cell_length_c     5.15623
_cell_angle_alpha  63.58720
_cell_angle_beta   71.04210
_cell_angle_gamma  71.04210
_cell_volume       63.93415
_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 0.26510 0.15416 0.85540 1.00000
  H2 H 0.36097 0.77733 0.77733 1.00000
  H3 H 0.26510 0.85540 0.15416 1.00000
  H4 H 0.73490 0.84584 0.14460 1.00000
  H5 H 0.63903 0.22267 0.22267 1.00000
  H6 H 0.73490 0.14460 0.84584 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  F1 F 0.63431 0.67053 0.67053 1.00000
  F2 F 0.36569 0.32947 0.32947 1.00000
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