Navigation

HEAS Data Platform · Materials Science Database

Na2Li13

Alexandria ALEX

Alex-ID: agm005529342 · Space group: R-3m (#166)

Basic Information

Formula
Na2Li13
Alex-ID
agm005529342
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
430.49
ų
Cell a
8.1919
Å
Cell b
8.1919
Å
Cell c
8.7886
Å
α angle
62.22
°
β angle
62.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li13
Na
2.00 · 13.3%
Li
13.00 · 86.7%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.2149
eV/atom
Corrected total energy
-24.2943
eV
Raw total energy
-24.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3339
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B13_20_spg166

Decomposition

Li Na

Computed at

2023-05-29 23:11:50.581318

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: agm005529342).

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 agm005529342
data_agm005529342
_cell_length_a     8.19187
_cell_length_b     8.19187
_cell_length_c     8.78859
_cell_angle_alpha  62.22169
_cell_angle_beta   62.22169
_cell_angle_gamma  60.00000
_cell_volume       430.49262
_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 0.74058 0.74058 0.77825 1.00000
  Na2 Na 0.25942 0.25942 0.22175 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.15517 0.51281 0.81922 1.00000
  Li3 Li 0.51281 0.51281 0.81922 1.00000
  Li4 Li 0.51281 0.15517 0.81922 1.00000
  Li5 Li 0.48719 0.84483 0.18078 1.00000
  Li6 Li 0.84483 0.48719 0.18078 1.00000
  Li7 Li 0.48719 0.48719 0.18078 1.00000
  Li8 Li 0.12072 0.73371 0.41186 1.00000
  Li9 Li 0.73371 0.73371 0.41186 1.00000
  Li10 Li 0.73371 0.12072 0.41186 1.00000
  Li11 Li 0.26629 0.87928 0.58814 1.00000
  Li12 Li 0.87928 0.26629 0.58814 1.00000
  Li13 Li 0.26629 0.26629 0.58814 1.00000
Get direct link