Navigation

HEAS Data Platform · Materials Science Database

NaLiIn

Alexandria ALEX

Alex-ID: agm005602222 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaLiIn
Alex-ID
agm005602222
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.40
ų
Cell a
3.0932
Å
Cell b
4.9099
Å
Cell c
9.3005
Å
α angle
90.03
°
β angle
80.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiIn
Na
2.00 · 33.3%
Li
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-12.8587
eV
Raw total energy
-12.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.8126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10418_spg63

Decomposition

Na2In Li3In2 Na

Computed at

2023-06-19 10:25:48.655776

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: agm005602222).

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 agm005602222
data_agm005602222
_cell_length_a     3.09316
_cell_length_b     4.90990
_cell_length_c     9.30049
_cell_angle_alpha  90.02772
_cell_angle_beta   80.72861
_cell_angle_gamma  90.00447
_cell_volume       139.40239
_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 0.92146 0.90686 0.70995 1.00000
  Na2 Na 0.31958 0.40634 0.90727 1.00000
  Li1 Li 0.15817 0.40655 0.22906 1.00000
  Li2 Li 0.08054 0.90686 0.38811 1.00000
  In1 In 0.72241 0.90623 0.10025 1.00000
  In2 In 0.51845 0.40712 0.51674 1.00000
Get direct link