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Na3LiIn6

Alexandria ALEX

Alex-ID: agm006014112 · Space group: R-3m (#166)

Basic Information

Formula
Na3LiIn6
Alex-ID
agm006014112
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.06
ų
Cell a
3.1256
Å
Cell b
11.4682
Å
Cell c
11.4682
Å
α angle
119.18
°
β angle
95.21
°
γ angle
95.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiIn6
Na
3.00 · 30.0%
Li
1.00 · 10.0%
In
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-22.2241
eV
Raw total energy
-22.2241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_616_spg160

Decomposition

NaIn2 LiIn NaIn

Computed at

2023-09-17 07:23:39

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: agm006014112).

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 agm006014112
data_agm006014112
_cell_length_a     3.12559
_cell_length_b     11.46819
_cell_length_c     11.46819
_cell_angle_alpha  119.18427
_cell_angle_beta   95.21240
_cell_angle_gamma  95.21239
_cell_volume       353.06356
_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 0.01614 0.49994 1.00000 1.00000
  Na2 Na 0.01614 1.00000 0.49994 1.00000
  Na3 Na 0.51620 0.50006 0.50006 1.00000
  Li1 Li 0.01535 1.00000 0.00000 1.00000
  In1 In 0.61862 0.00000 0.74711 1.00000
  In2 In 0.61862 0.74711 1.00000 1.00000
  In3 In 0.41373 1.00000 0.25277 1.00000
  In4 In 0.41373 0.25277 0.00000 1.00000
  In5 In 0.16096 0.74723 0.74723 1.00000
  In6 In 0.87151 0.25289 0.25289 1.00000
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