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H5N2F

Alexandria ALEX

Alex-ID: agm011718005 · Space group: P1 (#1)

Basic Information

Formula
H5N2F
Alex-ID
agm011718005
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
69.68
ų
Cell a
2.3325
Å
Cell b
3.2124
Å
Cell c
9.9985
Å
α angle
86.27
°
β angle
81.93
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5N2F
H
5.00 · 62.5%
N
2.00 · 25.0%
F
1.00 · 12.5%

Energy & Stability

Energy above hull
0.5327
eV/atom
Formation energy
-0.4408
eV/atom
Corrected total energy
-37.0509
eV
Raw total energy
-37.0509
eV

Electronic Structure

Indirect band gap
3.1643
eV
Direct band gap
3.1675
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2633_spg1

Decomposition

H4NF H7N2F N2

Computed at

2024-08-14 02:47:01.033562

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: agm011718005).

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 agm011718005
data_agm011718005
_cell_length_a     2.33248
_cell_length_b     3.21238
_cell_length_c     9.99854
_cell_angle_alpha  86.27407
_cell_angle_beta   81.92712
_cell_angle_gamma  69.97504
_cell_volume       69.67919
_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 0.04535 0.19635 0.53250 1.00000
  H2 H 0.72586 0.46429 0.96012 1.00000
  H3 H 0.43477 0.19068 0.72097 1.00000
  H4 H 0.93002 0.87560 0.26626 1.00000
  H5 H 0.59894 0.31159 0.00430 1.00000
  N1 N 0.87475 0.49766 0.58136 1.00000
  N2 N 0.32223 0.49509 0.67046 1.00000
  F1 F 0.29103 0.96874 0.26404 1.00000
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