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PNF

Alexandria ALEX

Alex-ID: agm005695861 · Space group: P-1 (#2)

Basic Information

Formula
PNF
Alex-ID
agm005695861
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.16
ų
Cell a
2.4632
Å
Cell b
5.9785
Å
Cell c
9.7779
Å
α angle
49.17
°
β angle
63.61
°
γ angle
92.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PNF
P
2.00 · 33.3%
N
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.8497
eV/atom
Formation energy
-0.6786
eV/atom
Corrected total energy
-33.6373
eV
Raw total energy
-33.6373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0960
eV
DOS at Fermi level
0.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10987_spg2

Decomposition

PNF2 P P3N5

Computed at

2023-06-18 00:56:29.880065

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: agm005695861).

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 agm005695861
data_agm005695861
_cell_length_a     2.46319
_cell_length_b     5.97847
_cell_length_c     9.77794
_cell_angle_alpha  49.17301
_cell_angle_beta   63.60887
_cell_angle_gamma  92.32651
_cell_volume       85.15667
_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
  P1 P 0.98687 0.27799 0.18719 1.00000
  P2 P 0.26647 0.29657 0.80158 1.00000
  N1 N 0.90443 0.87138 0.98331 1.00000
  N2 N 0.34917 0.70321 0.00535 1.00000
  F1 F 0.49399 0.07274 0.45559 1.00000
  F2 F 0.75924 0.50202 0.53313 1.00000
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