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H6NF8

Alexandria ALEX

Alex-ID: agm072143028 · Space group: P1 (#1)

Basic Information

Formula
H6NF8
Alex-ID
agm072143028
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.67
ų
Cell a
6.2196
Å
Cell b
5.5438
Å
Cell c
6.2085
Å
α angle
105.13
°
β angle
112.06
°
γ angle
103.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6NF8
H
6.00 · 40.0%
N
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-1.5978
eV/atom
Corrected total energy
-62.7224
eV
Raw total energy
-62.7224
eV

Electronic Structure

Indirect band gap
2.1608
eV
Direct band gap
2.2062
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB6C8_176_spg148

Decomposition

H3N2F3 NF3 HF

Computed at

2024-10-06 10:05:03.066273

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: agm072143028).

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 agm072143028
data_agm072143028
_cell_length_a     6.21957
_cell_length_b     5.54385
_cell_length_c     6.20853
_cell_angle_alpha  105.12814
_cell_angle_beta   112.06344
_cell_angle_gamma  103.65328
_cell_volume       177.66631
_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 0.67823 0.33549 0.26367 1.00000
  H2 H 0.72415 0.05501 0.40578 1.00000
  H3 H 0.58602 0.66064 0.31839 1.00000
  H4 H 0.31722 0.82174 0.73257 1.00000
  H5 H 0.26403 0.09768 0.59083 1.00000
  H6 H 0.40704 0.49622 0.68527 1.00000
  N1 N 0.93943 0.65529 0.90160 1.00000
  F1 F 0.02190 0.49719 0.02739 1.00000
  F2 F 0.08346 0.91459 0.07755 1.00000
  F3 F 0.16798 0.92882 0.60229 1.00000
  F4 F 0.39570 0.31769 0.57398 1.00000
  F5 F 0.42388 0.73649 0.83305 1.00000
  F6 F 0.82203 0.22016 0.39119 1.00000
  F7 F 0.59435 0.83774 0.42909 1.00000
  F8 F 0.57455 0.42523 0.16729 1.00000
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