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NaLi3In2

Alexandria ALEX

Alex-ID: agm005679632 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
NaLi3In2
Alex-ID
agm005679632
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
140.66
ų
Cell a
4.5519
Å
Cell b
5.9735
Å
Cell c
5.9735
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi3In2
Na
1.00 · 16.7%
Li
3.00 · 50.0%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1782
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-12.9618
eV
Raw total energy
-12.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

Li3In2 Na

Computed at

2023-08-22 09:13:39.267229

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: agm005679632).

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 agm005679632
data_agm005679632
_cell_length_a     4.55191
_cell_length_b     5.97351
_cell_length_c     5.97351
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.66395
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.33333 0.66667 1.00000
  In2 In 0.50000 0.66667 0.33333 1.00000
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