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Li8P2N

Alexandria ALEX

Alex-ID: agm003531997 · Space group: Immm (#71)

Basic Information

Formula
Li8P2N
Alex-ID
agm003531997
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.12
ų
Cell a
4.0917
Å
Cell b
5.3249
Å
Cell c
7.1736
Å
α angle
111.78
°
β angle
106.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8P2N
Li
8.00 · 72.7%
P
2.00 · 18.2%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.5294
eV/atom
Corrected total energy
-39.9061
eV
Raw total energy
-39.9061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8750
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Li7PN4 Li3P Li3N

Computed at

2022-03-15 18:25:34.367819

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: agm003531997).

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 agm003531997
data_agm003531997
_cell_length_a     4.09166
_cell_length_b     5.32491
_cell_length_c     7.17359
_cell_angle_alpha  111.78485
_cell_angle_beta   106.57018
_cell_angle_gamma  90.00000
_cell_volume       138.11994
_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 0.38016 0.63807 0.76032 1.00000
  Li2 Li 0.62005 0.87822 0.24010 1.00000
  Li3 Li 0.78926 0.78895 0.57852 1.00000
  Li4 Li 0.99990 0.22617 0.99980 1.00000
  Li5 Li 0.21074 0.21105 0.42148 1.00000
  Li6 Li 0.37995 0.12178 0.75990 1.00000
  Li7 Li 0.61984 0.36193 0.23968 1.00000
  Li8 Li 0.00010 0.77383 0.00021 1.00000
  P1 P 0.82857 0.32849 0.65714 1.00000
  P2 P 0.17143 0.67151 0.34286 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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