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NaLi5N2

Alexandria ALEX

Alex-ID: agm005244397 · Space group: Pm (#6)

Basic Information

Formula
NaLi5N2
Alex-ID
agm005244397
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
95.22
ų
Cell a
3.7476
Å
Cell b
3.8522
Å
Cell c
6.6012
Å
α angle
87.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi5N2
Na
1.00 · 12.5%
Li
5.00 · 62.5%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-29.3464
eV
Raw total energy
-29.3464
eV

Electronic Structure

Indirect band gap
0.5022
eV
Direct band gap
0.6882
eV
DOS at Fermi level
-0.0513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_389_spg10

Decomposition

Li3N LiN Na

Computed at

2023-04-21 01:05:48.838011

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: agm005244397).

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 agm005244397
data_agm005244397
_cell_length_a     3.74762
_cell_length_b     3.85222
_cell_length_c     6.60120
_cell_angle_alpha  87.62627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.21723
_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
  Na1 Na 0.50000 0.78208 0.11326 1.00000
  Li1 Li 0.00000 0.04656 0.35668 1.00000
  Li2 Li 0.00000 0.41102 0.98719 1.00000
  Li3 Li 0.50000 0.97908 0.74616 1.00000
  Li4 Li 0.50000 0.49857 0.45369 1.00000
  Li5 Li 0.00000 0.50888 0.64716 1.00000
  N1 N 0.50000 0.46938 0.79028 1.00000
  N2 N 0.00000 0.54843 0.32359 1.00000
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