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NaLiN

Alexandria ALEX

Alex-ID: agm003600367 · Space group: C2/m (#12)

Basic Information

Formula
NaLiN
Alex-ID
agm003600367
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.41
ų
Cell a
3.2556
Å
Cell b
3.2556
Å
Cell c
12.8687
Å
α angle
84.01
°
β angle
84.01
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiN
Na
2.00 · 33.3%
Li
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-23.4617
eV
Raw total energy
-23.4617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1518
eV
DOS at Fermi level
2.4981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1648_spg166

Decomposition

LiN Na

Computed at

2022-03-07 10:58:34.737081

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: agm003600367).

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 agm003600367
data_agm003600367
_cell_length_a     3.25559
_cell_length_b     3.25559
_cell_length_c     12.86868
_cell_angle_alpha  84.00941
_cell_angle_beta   84.00941
_cell_angle_gamma  60.13012
_cell_volume       117.41167
_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 0.28233 0.28233 0.62490 1.00000
  Na2 Na 0.71767 0.71767 0.37510 1.00000
  Li1 Li 0.87133 0.87133 0.86688 1.00000
  Li2 Li 0.12867 0.12867 0.13312 1.00000
  N1 N 0.48806 0.48806 0.04711 1.00000
  N2 N 0.51194 0.51194 0.95289 1.00000
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