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LiPN2F

Alexandria ALEX

Alex-ID: agm005014489 · Space group: P2_1/m (#11)

Basic Information

Formula
LiPN2F
Alex-ID
agm005014489
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
121.69
ų
Cell a
3.4638
Å
Cell b
5.4466
Å
Cell c
7.3152
Å
α angle
118.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPN2F
Li
2.00 · 20.0%
P
2.00 · 20.0%
N
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6244
eV/atom
Formation energy
-0.9395
eV/atom
Corrected total energy
-58.6938
eV
Raw total energy
-58.6938
eV

Electronic Structure

Indirect band gap
0.2887
eV
Direct band gap
0.3136
eV
DOS at Fermi level
0.2746
Total magnetisation
2.0015
μB

Additional Information

Prototype ID

ABCD2_1881_spg11

Decomposition

P3N5 LiF LiNF

Computed at

2022-07-04 13:05:28.712772

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: agm005014489).

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 agm005014489
data_agm005014489
_cell_length_a     3.46380
_cell_length_b     5.44661
_cell_length_c     7.31522
_cell_angle_alpha  118.14096
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.69470
_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
  Li1 Li 0.75000 0.20590 0.65367 1.00000
  Li2 Li 0.25000 0.79410 0.34633 1.00000
  P1 P 0.25000 0.87407 0.84349 1.00000
  P2 P 0.75000 0.12593 0.15651 1.00000
  N1 N 0.75000 0.90367 0.89338 1.00000
  N2 N 0.25000 0.09633 0.10662 1.00000
  N3 N 0.25000 0.95038 0.65818 1.00000
  N4 N 0.75000 0.04962 0.34182 1.00000
  F1 F 0.75000 0.46665 0.22712 1.00000
  F2 F 0.25000 0.53335 0.77288 1.00000
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