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Na7Li3

Alexandria ALEX

Alex-ID: agm003291389 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Na7Li3
Alex-ID
agm003291389
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
660.61
ų
Cell a
7.5687
Å
Cell b
10.0391
Å
Cell c
10.0391
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Li3
Na
14.00 · 70.0%
Li
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-28.6028
eV
Raw total energy
-28.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_58_spg194

Decomposition

Li Na

Computed at

2022-01-16 22:10:40.647456

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: agm003291389).

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 agm003291389
data_agm003291389
_cell_length_a     7.56871
_cell_length_b     10.03913
_cell_length_c     10.03913
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.60845
_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 0.00271 0.66667 0.33333 1.00000
  Na2 Na 0.50271 0.33333 0.66667 1.00000
  Na3 Na 0.94554 0.87612 0.75225 1.00000
  Na4 Na 0.94554 0.87612 0.12387 1.00000
  Na5 Na 0.94554 0.24775 0.12387 1.00000
  Na6 Na 0.44554 0.12388 0.24775 1.00000
  Na7 Na 0.44554 0.12388 0.87613 1.00000
  Na8 Na 0.44554 0.75225 0.87613 1.00000
  Na9 Na 0.16875 0.46846 0.93693 1.00000
  Na10 Na 0.16875 0.46846 0.53154 1.00000
  Na11 Na 0.16875 0.06307 0.53154 1.00000
  Na12 Na 0.66875 0.53154 0.06307 1.00000
  Na13 Na 0.66875 0.53154 0.46846 1.00000
  Na14 Na 0.66875 0.93693 0.46846 1.00000
  Li1 Li 0.85413 0.22805 0.45610 1.00000
  Li2 Li 0.85413 0.22805 0.77195 1.00000
  Li3 Li 0.85413 0.54390 0.77195 1.00000
  Li4 Li 0.35413 0.77195 0.54390 1.00000
  Li5 Li 0.35413 0.77195 0.22805 1.00000
  Li6 Li 0.35413 0.45610 0.22805 1.00000
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