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Na2Li3

Alexandria ALEX

Alex-ID: agm005217892 · Space group: R-3c (#167)

Basic Information

Formula
Na2Li3
Alex-ID
agm005217892
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
277.11
ų
Cell a
9.0099
Å
Cell b
9.0099
Å
Cell c
6.5266
Å
α angle
46.35
°
β angle
46.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li3
Na
4.00 · 40.0%
Li
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.1483
eV/atom
Corrected total energy
-15.2763
eV
Raw total energy
-15.2763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_801_spg15

Decomposition

Li Na

Computed at

2022-09-22 08:57:39

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: agm005217892).

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 agm005217892
data_agm005217892
_cell_length_a     9.00990
_cell_length_b     9.00990
_cell_length_c     6.52655
_cell_angle_alpha  46.35011
_cell_angle_beta   46.35011
_cell_angle_gamma  60.00000
_cell_volume       277.10614
_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 0.87593 0.87593 0.37222 1.00000
  Na2 Na 0.37593 0.37593 0.87222 1.00000
  Na3 Na 0.12407 0.12407 0.62778 1.00000
  Na4 Na 0.62407 0.62407 0.12778 1.00000
  Li1 Li 0.07541 0.75000 0.75000 1.00000
  Li2 Li 0.75000 0.42459 0.75000 1.00000
  Li3 Li 0.42459 0.07541 0.75000 1.00000
  Li4 Li 0.25000 0.57541 0.25000 1.00000
  Li5 Li 0.57541 0.92459 0.25000 1.00000
  Li6 Li 0.92459 0.25000 0.25000 1.00000
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