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Li4PN3

Alexandria ALEX

Alex-ID: agm006100721 · Space group: Cc (#9)

Basic Information

Formula
Li4PN3
Alex-ID
agm006100721
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
166.79
ų
Cell a
5.0703
Å
Cell b
5.5573
Å
Cell c
7.1426
Å
α angle
108.91
°
β angle
90.00
°
γ angle
117.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PN3
P
2.00 · 12.5%
N
6.00 · 37.5%
Li
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.8456
eV/atom
Corrected total energy
-87.3741
eV
Raw total energy
-87.3741
eV

Electronic Structure

Indirect band gap
2.0913
eV
Direct band gap
2.5973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

Li7PN4 LiPN2

Computed at

2023-09-28 22:25:00.314629

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: agm006100721).

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 agm006100721
data_agm006100721
_cell_length_a     5.07032
_cell_length_b     5.55731
_cell_length_c     7.14258
_cell_angle_alpha  108.91325
_cell_angle_beta   90.00000
_cell_angle_gamma  117.14120
_cell_volume       166.79369
_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 0.61664 0.92112 0.74472 1.00000
  P2 P 0.30448 0.92112 0.24472 1.00000
  N1 N 0.62702 0.22744 0.80654 1.00000
  N2 N 0.60041 0.22744 0.30654 1.00000
  N3 N 0.32754 0.63321 0.60283 1.00000
  N4 N 0.30567 0.63321 0.10283 1.00000
  N5 N 0.88763 0.88424 0.81945 1.00000
  N6 N 0.99660 0.88424 0.31945 1.00000
  Li1 Li 0.27939 0.25900 0.93641 1.00000
  Li2 Li 0.97961 0.25900 0.43641 1.00000
  Li3 Li 0.55557 0.40861 0.61863 1.00000
  Li4 Li 0.85304 0.40861 0.11863 1.00000
  Li5 Li 0.05024 0.59245 0.83720 1.00000
  Li6 Li 0.54221 0.59245 0.33720 1.00000
  Li7 Li 0.11043 0.85370 0.58407 1.00000
  Li8 Li 0.74326 0.85370 0.08407 1.00000
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