Navigation

HEAS Data Platform · Materials Science Database

N2F13

Alexandria ALEX

Alex-ID: agm003285705 · Space group: P-1 (#2)

Basic Information

Formula
N2F13
Alex-ID
agm003285705
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.94
ų
Cell a
4.6531
Å
Cell b
5.8866
Å
Cell c
8.5854
Å
α angle
120.75
°
β angle
80.58
°
γ angle
102.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
N2F13
N
2.00 · 13.3%
F
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5026
eV/atom
Corrected total energy
-41.9111
eV
Raw total energy
-41.9111
eV

Electronic Structure

Indirect band gap
1.4496
eV
Direct band gap
1.4496
eV
DOS at Fermi level
-0.0008
Total magnetisation
1.0279
μB

Additional Information

Prototype ID

A2B13_98_spg2

Decomposition

N2F13

Computed at

2022-01-14 16:52:28.306456

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: agm003285705).

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 agm003285705
data_agm003285705
_cell_length_a     4.65313
_cell_length_b     5.88658
_cell_length_c     8.58544
_cell_angle_alpha  120.74517
_cell_angle_beta   80.57616
_cell_angle_gamma  102.47940
_cell_volume       196.93838
_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
  N1 N 0.76006 0.90778 0.67948 1.00000
  N2 N 0.23994 0.09222 0.32052 1.00000
  F1 F 0.61867 0.48265 0.03375 1.00000
  F2 F 0.38133 0.51735 0.96625 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.03242 0.06530 0.72713 1.00000
  F5 F 0.96758 0.93470 0.27287 1.00000
  F6 F 0.89132 0.68172 0.72540 1.00000
  F7 F 0.10868 0.31828 0.27460 1.00000
  F8 F 0.73558 0.69728 0.50276 1.00000
  F9 F 0.26442 0.30272 0.49724 1.00000
  F10 F 0.53079 0.91741 0.80613 1.00000
  F11 F 0.46921 0.08259 0.19387 1.00000
  F12 F 0.65221 0.10106 0.64178 1.00000
  F13 F 0.34779 0.89894 0.35822 1.00000
Get direct link