Navigation

HEAS Data Platform · Materials Science Database

Na3LiN8

Alexandria ALEX

Alex-ID: agm005962877 · Space group: I-42m (#121)

Basic Information

Formula
Na3LiN8
Alex-ID
agm005962877
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
167.66
ų
Cell a
6.0309
Å
Cell b
6.0363
Å
Cell c
6.0363
Å
α angle
67.25
°
β angle
76.90
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiN8
Na
3.00 · 25.0%
Li
1.00 · 8.3%
N
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-72.1197
eV
Raw total energy
-72.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
4.9896
Total magnetisation
-0.0154
μB

Additional Information

Prototype ID

AB3C8_46_spg121

Decomposition

LiN Na NaN3

Computed at

2023-09-08 09:27:00.431091

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: agm005962877).

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 agm005962877
data_agm005962877
_cell_length_a     6.03086
_cell_length_b     6.03628
_cell_length_c     6.03631
_cell_angle_alpha  67.24648
_cell_angle_beta   76.89864
_cell_angle_gamma  112.71909
_cell_volume       167.66302
_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 0.74959 0.50012 0.75024 1.00000
  Na2 Na 0.24947 0.49988 0.25036 1.00000
  Na3 Na 0.49994 1.00000 0.50014 1.00000
  Li1 Li 0.00006 0.00000 0.99994 1.00000
  N1 N 0.05233 1.00000 0.64684 1.00000
  N2 N 0.64694 0.69904 0.35303 1.00000
  N3 N 0.94790 0.30096 0.05207 1.00000
  N4 N 0.35349 0.00000 0.94805 1.00000
  N5 N 0.85035 0.00000 0.67688 1.00000
  N6 N 0.67747 0.52773 0.32249 1.00000
  N7 N 0.14974 0.47227 0.85022 1.00000
  N8 N 0.32289 1.00000 0.14988 1.00000
Get direct link