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H6NF2

Alexandria ALEX

Alex-ID: agm005640023 · Space group: P1 (#1)

Basic Information

Formula
H6NF2
Alex-ID
agm005640023
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.47
ų
Cell a
4.2271
Å
Cell b
14.8999
Å
Cell c
4.3632
Å
α angle
82.38
°
β angle
117.80
°
γ angle
96.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6NF2
H
12.00 · 66.7%
N
2.00 · 11.1%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3261
eV/atom
Formation energy
-0.9140
eV/atom
Corrected total energy
-76.9167
eV
Raw total energy
-76.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
1.7957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2665_spg1

Decomposition

H5NF2 H7NF2

Computed at

2023-07-12 20:24:53.323571

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: agm005640023).

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 agm005640023
data_agm005640023
_cell_length_a     4.22711
_cell_length_b     14.89988
_cell_length_c     4.36318
_cell_angle_alpha  82.38169
_cell_angle_beta   117.80452
_cell_angle_gamma  96.68541
_cell_volume       240.46665
_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 0.98026 0.97020 0.64649 1.00000
  H2 H 0.86977 0.06109 0.34463 1.00000
  H3 H 0.08232 0.24184 0.22481 1.00000
  H4 H 0.58902 0.25810 0.22487 1.00000
  H5 H 0.44841 0.43945 0.19296 1.00000
  H6 H 0.60559 0.53098 0.01668 1.00000
  H7 H 0.99287 0.96762 0.25411 1.00000
  H8 H 0.58269 0.96751 0.25820 1.00000
  H9 H 0.14857 0.74254 0.74885 1.00000
  H10 H 0.63638 0.75612 0.71080 1.00000
  H11 H 0.19572 0.53097 0.02095 1.00000
  H12 H 0.59373 0.53420 0.40938 1.00000
  N1 N 0.46097 0.50971 0.15994 1.00000
  N2 N 0.85639 0.99083 0.37700 1.00000
  F1 F 0.39701 0.29167 0.22515 1.00000
  F2 F 0.86327 0.20823 0.22611 1.00000
  F3 F 0.38045 0.71436 0.82577 1.00000
  F4 F 0.81658 0.78459 0.63329 1.00000
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