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Na6LiIn8

Alexandria ALEX

Alex-ID: agm072316892 · Space group: R-3 (#148)

Basic Information

Formula
Na6LiIn8
Alex-ID
agm072316892
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
415.76
ų
Cell a
7.8261
Å
Cell b
7.8261
Å
Cell c
7.8261
Å
α angle
71.06
°
β angle
71.06
°
γ angle
71.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6LiIn8
Na
6.00 · 40.0%
Li
1.00 · 6.7%
In
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.0557
eV/atom
Corrected total energy
-32.8205
eV
Raw total energy
-32.8205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_404_spg148

Decomposition

NaIn2 LiIn NaIn

Computed at

2024-10-06 16:55:05.655666

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: agm072316892).

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 agm072316892
data_agm072316892
_cell_length_a     7.82606
_cell_length_b     7.82606
_cell_length_c     7.82606
_cell_angle_alpha  71.06133
_cell_angle_beta   71.06133
_cell_angle_gamma  71.06133
_cell_volume       415.76154
_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 0.16635 0.61970 0.42934 1.00000
  Na2 Na 0.42934 0.16635 0.61970 1.00000
  Na3 Na 0.61970 0.42934 0.16635 1.00000
  Na4 Na 0.83365 0.38030 0.57066 1.00000
  Na5 Na 0.57066 0.83365 0.38030 1.00000
  Na6 Na 0.38030 0.57066 0.83365 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  In1 In 0.22805 0.22805 0.22805 1.00000
  In2 In 0.77195 0.77195 0.77195 1.00000
  In3 In 0.87032 0.05155 0.36832 1.00000
  In4 In 0.36832 0.87032 0.05155 1.00000
  In5 In 0.05155 0.36832 0.87032 1.00000
  In6 In 0.12968 0.94845 0.63168 1.00000
  In7 In 0.63168 0.12968 0.94845 1.00000
  In8 In 0.94845 0.63168 0.12968 1.00000
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